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Pm6ScSe8

Alexandria ALEX

Alex-ID: agm005997146 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm6ScSe8
Alex-ID
agm005997146
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
408.54
ų
Cell a
8.3288
Å
Cell b
8.3288
Å
Cell c
8.3288
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ScSe8
Pm
6.00 · 40.0%
Sc
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.8424
eV/atom
Corrected total energy
-90.3966
eV
Raw total energy
-90.3966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6153
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Pm7Se8 Sc5Se6 ScSe

Computed at

2023-08-31 12:14:57.666323

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: agm005997146).

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 agm005997146
data_agm005997146
_cell_length_a     8.32881
_cell_length_b     8.32881
_cell_length_c     8.32881
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       408.53928
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Pm5 Pm 0.00000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
  Se3 Se 0.76010 0.23990 0.23990 1.00000
  Se4 Se 0.23990 0.76010 0.76010 1.00000
  Se5 Se 0.23990 0.23990 0.76010 1.00000
  Se6 Se 0.76010 0.76010 0.23990 1.00000
  Se7 Se 0.76010 0.23990 0.76010 1.00000
  Se8 Se 0.23990 0.76010 0.23990 1.00000
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