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Pm8Se7S

Alexandria ALEX

Alex-ID: agm044481537 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm8Se7S
Alex-ID
agm044481537
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
414.00
ų
Cell a
8.3657
Å
Cell b
8.3657
Å
Cell c
8.3657
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Se7S
Pm
8.00 · 50.0%
Se
7.00 · 43.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.9009
eV/atom
Corrected total energy
-96.9803
eV
Raw total energy
-96.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Pm6Se5S PmSe

Computed at

2025-01-22 01:49:26

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: agm044481537).

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 agm044481537
data_agm044481537
_cell_length_a     8.36574
_cell_length_b     8.36574
_cell_length_c     8.36574
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       413.99802
_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 0.26374 0.26374 0.73626 1.00000
  Pm2 Pm 0.73626 0.26374 0.73626 1.00000
  Pm3 Pm 0.75000 0.75000 0.75000 1.00000
  Pm4 Pm 0.73626 0.26374 0.26374 1.00000
  Pm5 Pm 0.26374 0.73626 0.73626 1.00000
  Pm6 Pm 0.25000 0.25000 0.25000 1.00000
  Pm7 Pm 0.26374 0.73626 0.26374 1.00000
  Pm8 Pm 0.73626 0.73626 0.26374 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.00000 0.50000 0.00000 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
  Se7 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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