Table 1 Calculated lattice constants and atomic coordinates of \(\hbox {MoSe}_2\) under selected pressures.
From: Structural evolution and phase transition mechanism of \(\hbox {MoSe}_2\) under high pressure
Pressure (GPa) | Structure | Parameter (Ã…,\(\circ\)) | Atom | x | y | z |
|---|---|---|---|---|---|---|
0 | P6\(_3\)/mmc | a = b = 3.3226, c = 14.3363 | Mo1 | 0.3333 | 0.6667 | 0.2500 |
\(\alpha\) = \(\beta\) = 90\(^\circ\), \(\gamma\) = 120\(^\circ\) | Se1 | 0.6667 | 0.3333 | 0.6338 | ||
20 | R3m | a = b = 3.1676, c = 17.4749 | Mo1 | − 0.0000 | − 0.0000 | 0.1128 |
\(\alpha\) = \(\beta\) = 90\(^\circ\), \(\gamma\) = 120\(^\circ\) | Se1 | 0.6667 | 0.3333 | 0.0166 | ||
Se2 | 0.6667 | 0.3333 | 0.2085 | |||
80 | P6\(_3\)/mmc | a = b = 2.8898, c = 11.0080 | Mo1 | 0.3333 | 0.6667 | 0.2500 |
\(\alpha\) = \(\beta\) = 90\(^\circ\), \(\gamma\) = 120\(^\circ\) | Se1 | 0.3333 | 0.6667 | 0.5949 | ||
500 | R-3m | a = b = 2.3687, c = 15.3738 | Mo1 | 0.3333 | 0.6667 | 0.1667 |
\(\alpha\) = \(\beta\) = 90\(^\circ\), \(\gamma\) = 120\(^\circ\) | Se1 | − 0.0000 | 0.0000 | 0.2770 |
