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CrCd4Os

Alexandria ALEX

Alex-ID: agm005451558 · Space group: F-43m (#216)

Basic Information

Formula
CrCd4Os
Alex-ID
agm005451558
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
115.24
ų
Cell a
5.4623
Å
Cell b
5.4623
Å
Cell c
5.4623
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd4Os
Cr
1.00 · 16.7%
Cd
4.00 · 66.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7676
eV/atom
Formation energy
0.7631
eV/atom
Corrected total energy
-19.9685
eV
Raw total energy
-19.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0629
eV
DOS at Fermi level
5.1752
Total magnetisation
2.5228
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cr Cd CrOs3

Computed at

2023-03-20 16:05:32.753177

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: agm005451558).

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 agm005451558
data_agm005451558
_cell_length_a     5.46228
_cell_length_b     5.46228
_cell_length_c     5.46228
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.24090
_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
  Cr1 Cr 0.75000 0.75000 0.75000 1.00000
  Cd1 Cd 0.87593 0.37469 0.37469 1.00000
  Cd2 Cd 0.37469 0.37469 0.87593 1.00000
  Cd3 Cd 0.37469 0.87593 0.37469 1.00000
  Cd4 Cd 0.37469 0.37469 0.37469 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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