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Cd4OsSe

Alexandria ALEX

Alex-ID: agm005449829 · Space group: F-43m (#216)

Basic Information

Formula
Cd4OsSe
Alex-ID
agm005449829
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
121.98
ų
Cell a
5.5667
Å
Cell b
5.5667
Å
Cell c
5.5667
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4OsSe
Cd
4.00 · 66.7%
Os
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9440
eV/atom
Formation energy
0.7369
eV/atom
Corrected total energy
-13.9935
eV
Raw total energy
-13.9935
eV

Electronic Structure

Indirect band gap
0.1309
eV
Direct band gap
0.1780
eV
DOS at Fermi level
2.5506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cd Os CdSe

Computed at

2023-03-21 21:45:49.266476

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: agm005449829).

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 agm005449829
data_agm005449829
_cell_length_a     5.56672
_cell_length_b     5.56672
_cell_length_c     5.56672
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       121.97871
_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
  Cd1 Cd 0.87372 0.37543 0.37543 1.00000
  Cd2 Cd 0.37543 0.37543 0.87372 1.00000
  Cd3 Cd 0.37543 0.87372 0.37543 1.00000
  Cd4 Cd 0.37543 0.37543 0.37543 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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