Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC_oP12_29_a_a_a-001

This structure originally had the label ABC_oP12_29_a_a_a. Calls to that address will be redirected here.

If you are using this page, please cite:
D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

Links to this page

https://aflow.org/p/8UWB
or https://aflow.org/p/ABC_oP12_29_a_a_a-001
or PDF Version

Cobaltite (CoAsS) Structure: ABC_oP12_29_a_a_a-001

Prototype	AsCoS
AFLOW prototype label	ABC_oP12_29_a_a_a-001
Mineral name	colbaltite
ICSD	69129
Pearson symbol	oP12
Space group number	29
Space group symbol	$P c a 2_{1}$
AFLOW prototype command	aflow --proto=ABC_oP12_29_a_a_a-001 --params= $a, b / a, c / a, x_{1}, y_{1}, z_{1}, x_{2}, y_{2}, z_{2}, x_{3}, y_{3}, z_{3}$

a_{1} a_{2} a_{3} = = = a \hat{x} b \hat{y} c \hat{z}

Picture of Structure; Click for Big Picture

Basis vectors

		Lattice coordinates		Cartesian coordinates	Wyckoff position	Atom type
$B_{1}$	=	$x_{1} a_{1} + y_{1} a_{2} + z_{1} a_{3}$	=	$a x_{1} \hat{x} + b y_{1} \hat{y} + c z_{1} \hat{z}$	(4a)	As I
$B_{2}$	=	$- x_{1} a_{1} - y_{1} a_{2} + (z_{1} + \frac{1}{2}) a_{3}$	=	$- a x_{1} \hat{x} - b y_{1} \hat{y} + c (z_{1} + \frac{1}{2}) \hat{z}$	(4a)	As I
$B_{3}$	=	$(x_{1} + \frac{1}{2}) a_{1} - y_{1} a_{2} + z_{1} a_{3}$	=	$a (x_{1} + \frac{1}{2}) \hat{x} - b y_{1} \hat{y} + c z_{1} \hat{z}$	(4a)	As I
$B_{4}$	=	$- (x_{1} - \frac{1}{2}) a_{1} + y_{1} a_{2} + (z_{1} + \frac{1}{2}) a_{3}$	=	$- a (x_{1} - \frac{1}{2}) \hat{x} + b y_{1} \hat{y} + c (z_{1} + \frac{1}{2}) \hat{z}$	(4a)	As I
$B_{5}$	=	$x_{2} a_{1} + y_{2} a_{2} + z_{2} a_{3}$	=	$a x_{2} \hat{x} + b y_{2} \hat{y} + c z_{2} \hat{z}$	(4a)	Co I
$B_{6}$	=	$- x_{2} a_{1} - y_{2} a_{2} + (z_{2} + \frac{1}{2}) a_{3}$	=	$- a x_{2} \hat{x} - b y_{2} \hat{y} + c (z_{2} + \frac{1}{2}) \hat{z}$	(4a)	Co I
$B_{7}$	=	$(x_{2} + \frac{1}{2}) a_{1} - y_{2} a_{2} + z_{2} a_{3}$	=	$a (x_{2} + \frac{1}{2}) \hat{x} - b y_{2} \hat{y} + c z_{2} \hat{z}$	(4a)	Co I
$B_{8}$	=	$- (x_{2} - \frac{1}{2}) a_{1} + y_{2} a_{2} + (z_{2} + \frac{1}{2}) a_{3}$	=	$- a (x_{2} - \frac{1}{2}) \hat{x} + b y_{2} \hat{y} + c (z_{2} + \frac{1}{2}) \hat{z}$	(4a)	Co I
$B_{9}$	=	$x_{3} a_{1} + y_{3} a_{2} + z_{3} a_{3}$	=	$a x_{3} \hat{x} + b y_{3} \hat{y} + c z_{3} \hat{z}$	(4a)	S I
$B_{10}$	=	$- x_{3} a_{1} - y_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$- a x_{3} \hat{x} - b y_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(4a)	S I
$B_{11}$	=	$(x_{3} + \frac{1}{2}) a_{1} - y_{3} a_{2} + z_{3} a_{3}$	=	$a (x_{3} + \frac{1}{2}) \hat{x} - b y_{3} \hat{y} + c z_{3} \hat{z}$	(4a)	S I
$B_{12}$	=	$- (x_{3} - \frac{1}{2}) a_{1} + y_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$- a (x_{3} - \frac{1}{2}) \hat{x} + b y_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(4a)	S I

References

M. E. Fleet and P. C. Burns, Structure and Twinning of Cobaltite, Can. Mineral. 28, 719–723 (1990).

Found in

P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.

a

b / a

c / a

x_{1}

y_{1}

z_{1}

x_{2}

y_{2}

z_{2}

x_{3}

y_{3}

z_{3}

Encyclopedia of Crystallographic Prototypes

Cobaltite (CoAsS) Structure: ABC_oP12_29_a_a_a-001

Simple Orthorhombic primitive vectors

References

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