AFLOW Prototype: A_hP4_186_ab
Prototype | : | C |
AFLOW prototype label | : | A_hP4_186_ab |
Strukturbericht designation | : | None |
Pearson symbol | : | hP4 |
Space group number | : | 186 |
Space group symbol | : | $\text{P6}_{3}\text{mc}$ |
AFLOW prototype command | : | aflow --proto=A_hP4_186_ab --params=$a$,$c/a$,$z_{1}$,$z_{2}$ |
If it is buckled, the buckling parameter is small, less than 1/20 of the ‘c’ parameter of the hexagonal unit cell.We will assign the A9 Strukturbericht designation to the unbuckled structure. Experimentally, a rhombohedral (R3m) graphite structure is also observed. In the pictures above we give $z_{2}$ the exaggerated value of $0.1$ When $z_{2} = 0$, this structure is equivalent to unbuckled (A9) hexagonal graphite.
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1}& = &z_{1} \, \mathbf{a}_{3}& = &z_{1} \, c \, \mathbf{\hat{z}}& \left(2a\right) & \text{C I} \\ \mathbf{B}_{2}& = &\left(\frac12 + z_{1}\right) \, \mathbf{a}_{3}& = &\left(\frac12 + z_{1}\right) \, c \, \mathbf{\hat{z}}& \left(2a\right) & \text{C I} \\ \mathbf{B}_{3}& = &\frac13 \, \mathbf{a}_{1}+ \frac23 \, \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac1{2\sqrt3} \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(2b\right) & \text{C II} \\ \mathbf{B}_{4}& = &\frac23 \, \mathbf{a}_{1}+ \frac13 \, \mathbf{a}_{2}+ \left(\frac12 + z_{2}\right) \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}- \frac1{2\sqrt3} \, a \, \mathbf{\hat{y}}+ \left(\frac12 + z_{2}\right) \, c \, \mathbf{\hat{z}}& \left(2b\right) & \text{C II} \\ \end{array} \]