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Pm6Si2PSe3

Alexandria ALEX

Alex-ID: agm004598653 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Si2PSe3
Alex-ID
agm004598653
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.17
ų
Cell a
4.2018
Å
Cell b
8.4666
Å
Cell c
9.4449
Å
α angle
103.42
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Si2PSe3
Pm
6.00 · 50.0%
Si
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.4791
eV/atom
Corrected total energy
-72.9802
eV
Raw total energy
-72.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3SiSe2 Pm2PSe PmSi

Computed at

2022-06-29 16:39:09.242510

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598653).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004598653
data_agm004598653
_cell_length_a     4.20185
_cell_length_b     8.46663
_cell_length_c     9.44489
_cell_angle_alpha  103.42447
_cell_angle_beta   102.85240
_cell_angle_gamma  90.00000
_cell_volume       318.16505
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.33703 0.90982 0.67406 1.00000
  Pm2 Pm 0.66876 0.57691 0.33752 1.00000
  Pm3 Pm 0.66297 0.09018 0.32594 1.00000
  Pm4 Pm 0.00355 0.24012 0.00711 1.00000
  Pm5 Pm 0.99645 0.75988 0.99289 1.00000
  Pm6 Pm 0.33124 0.42309 0.66248 1.00000
  Si1 Si 0.83381 0.66767 0.66761 1.00000
  Si2 Si 0.16619 0.33233 0.33239 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83396 0.16579 0.66793 1.00000
  Se3 Se 0.16604 0.83421 0.33207 1.00000
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