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Cd(OsSe)2

Alexandria ALEX

Alex-ID: agm005409468 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd(OsSe)2
Alex-ID
agm005409468
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.83
ų
Cell a
8.5372
Å
Cell b
8.5372
Å
Cell c
8.5372
Å
α angle
153.02
°
β angle
153.02
°
γ angle
38.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(OsSe)2
Cd
1.00 · 20.0%
Os
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6066
eV/atom
Formation energy
0.3050
eV/atom
Corrected total energy
-28.8394
eV
Raw total energy
-28.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
2.1799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_579_spg139

Decomposition

OsSe2 Os CdSe

Computed at

2023-03-17 21:01:21.031807

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: agm005409468).

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 agm005409468
data_agm005409468
_cell_length_a     8.53723
_cell_length_b     8.53723
_cell_length_c     8.53723
_cell_angle_alpha  153.02347
_cell_angle_beta   153.02347
_cell_angle_gamma  38.52056
_cell_volume       127.82792
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.66077 0.66077 0.00000 1.00000
  Se2 Se 0.33923 0.33923 0.00000 1.00000
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