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Pm8GeP4Se3

Alexandria ALEX

Alex-ID: agm044906372 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm8GeP4Se3
Alex-ID
agm044906372
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
411.62
ų
Cell a
8.3647
Å
Cell b
8.3647
Å
Cell c
8.3647
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8GeP4Se3
Pm
8.00 · 50.0%
Ge
1.00 · 6.3%
P
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6571
eV/atom
Corrected total energy
-101.2471
eV
Raw total energy
-101.2471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_531_spg1

Decomposition

Pm8GeP4Se3

Computed at

2025-03-23 06:45:43

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: agm044906372).

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 agm044906372
data_agm044906372
_cell_length_a     8.36465
_cell_length_b     8.36465
_cell_length_c     8.36465
_cell_angle_alpha  59.76456
_cell_angle_beta   59.76456
_cell_angle_gamma  59.76456
_cell_volume       411.62448
_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 0.75185 0.25758 0.75185 1.00000
  Pm2 Pm 0.75185 0.75185 0.25758 1.00000
  Pm3 Pm 0.74386 0.74386 0.74386 1.00000
  Pm4 Pm 0.25758 0.75185 0.75185 1.00000
  Pm5 Pm 0.74242 0.24815 0.24815 1.00000
  Pm6 Pm 0.25614 0.25614 0.25614 1.00000
  Pm7 Pm 0.24815 0.24815 0.74242 1.00000
  Pm8 Pm 0.24815 0.74242 0.24815 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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