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CdOs

Alexandria ALEX

Alex-ID: agm004447925 · Space group: Amm2 (#38)

Basic Information

Formula
CdOs
Alex-ID
agm004447925
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.95
ų
Cell a
4.8447
Å
Cell b
9.3401
Å
Cell c
5.3913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOs
Cd
6.00 · 50.0%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.6182
eV/atom
Formation energy
0.6182
eV/atom
Corrected total energy
-65.5018
eV
Raw total energy
-65.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.1286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2627_spg38

Decomposition

Os Cd

Computed at

2022-05-29 17:28:10.431390

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: agm004447925).

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 agm004447925
data_agm004447925
_cell_length_a     4.84470
_cell_length_b     9.34006
_cell_length_c     5.39127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.95388
_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 0.50000 0.66658 0.81379 1.00000
  Cd2 Cd 0.50000 0.33342 0.81379 1.00000
  Cd3 Cd 0.50000 0.16658 0.31379 1.00000
  Cd4 Cd 0.50000 0.83342 0.31379 1.00000
  Cd5 Cd 0.00000 0.00000 0.85598 1.00000
  Cd6 Cd 0.00000 0.50000 0.35598 1.00000
  Os1 Os 0.00000 0.75927 0.58102 1.00000
  Os2 Os 0.00000 0.24073 0.58102 1.00000
  Os3 Os 0.00000 0.25927 0.08102 1.00000
  Os4 Os 0.00000 0.74073 0.08102 1.00000
  Os5 Os 0.00000 0.00000 0.35638 1.00000
  Os6 Os 0.00000 0.50000 0.85638 1.00000
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