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CdOs2

Alexandria ALEX

Alex-ID: agm005446398 · Space group: Cmcm (#63)

Basic Information

Formula
CdOs2
Alex-ID
agm005446398
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.53
ų
Cell a
7.7401
Å
Cell b
7.7401
Å
Cell c
4.5088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOs2
Cd
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3765
eV/atom
Formation energy
0.3765
eV/atom
Corrected total energy
-44.5071
eV
Raw total energy
-44.5071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
4.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Os Cd

Computed at

2023-03-19 08:10:13.242523

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: agm005446398).

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 agm005446398
data_agm005446398
_cell_length_a     7.74009
_cell_length_b     7.74009
_cell_length_c     4.50879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.06241
_cell_volume       96.52668
_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 0.21640 0.78360 0.25000 1.00000
  Cd2 Cd 0.78360 0.21640 0.75000 1.00000
  Os1 Os 0.90340 0.09660 0.25000 1.00000
  Os2 Os 0.54804 0.45196 0.25000 1.00000
  Os3 Os 0.45196 0.54804 0.75000 1.00000
  Os4 Os 0.09660 0.90340 0.75000 1.00000
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