Navigation

HEAS Data Platform · Materials Science Database

Pm8CSe6Cl

Alexandria ALEX

Alex-ID: agm079046845 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pm8CSe6Cl
Alex-ID
agm079046845
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
409.97
ų
Cell a
8.3385
Å
Cell b
8.3385
Å
Cell c
8.3385
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8CSe6Cl
Pm
8.00 · 50.0%
C
1.00 · 6.3%
Se
6.00 · 37.5%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6921
eV/atom
Corrected total energy
-96.4999
eV
Raw total energy
-96.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D8_7_spg216

Decomposition

Pm8CSe6Cl

Computed at

2025-03-02 07:39:22

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: agm079046845).

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 agm079046845
data_agm079046845
_cell_length_a     8.33852
_cell_length_b     8.33852
_cell_length_c     8.33852
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       409.96960
_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 0.28275 0.71725 0.71725 1.00000
  Pm2 Pm 0.71725 0.28275 0.28275 1.00000
  Pm3 Pm 0.28275 0.28275 0.71725 1.00000
  Pm4 Pm 0.71725 0.71725 0.28275 1.00000
  Pm5 Pm 0.28275 0.71725 0.28275 1.00000
  Pm6 Pm 0.71725 0.28275 0.71725 1.00000
  Pm7 Pm 0.25000 0.25000 0.25000 1.00000
  Pm8 Pm 0.75000 0.75000 0.75000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Get direct link