Navigation

HEAS Data Platform · Materials Science Database

CdOs5

Alexandria ALEX

Alex-ID: agm005431085 · Space group: Cm (#8)

Basic Information

Formula
CdOs5
Alex-ID
agm005431085
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.71
ų
Cell a
5.3143
Å
Cell b
5.3143
Å
Cell c
6.5819
Å
α angle
75.47
°
β angle
75.47
°
γ angle
30.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOs5
Cd
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
0.3376
eV/atom
Corrected total energy
-55.0467
eV
Raw total energy
-55.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.2949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Os Cd

Computed at

2023-03-19 08:11:07.479029

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: agm005431085).

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 agm005431085
data_agm005431085
_cell_length_a     5.31426
_cell_length_b     5.31426
_cell_length_c     6.58191
_cell_angle_alpha  75.47393
_cell_angle_beta   75.47393
_cell_angle_gamma  30.35553
_cell_volume       90.71031
_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 0.99455 0.99455 0.00422 1.00000
  Os1 Os 0.61992 0.61992 0.29086 1.00000
  Os2 Os 0.32834 0.32834 0.34488 1.00000
  Os3 Os 0.94484 0.94484 0.60410 1.00000
  Os4 Os 0.67627 0.67627 0.65710 1.00000
  Os5 Os 0.26941 0.26941 0.93217 1.00000
Get direct link