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Cd4Os3

Alexandria ALEX

Alex-ID: agm005488419 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Os3
Alex-ID
agm005488419
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.31
ų
Cell a
15.2380
Å
Cell b
15.2380
Å
Cell c
15.2380
Å
α angle
169.15
°
β angle
169.15
°
γ angle
15.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Os3
Cd
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4058
eV/atom
Formation energy
0.4058
eV/atom
Corrected total energy
-34.5431
eV
Raw total energy
-34.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.5585
Total magnetisation
1.1440
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Os Cd

Computed at

2023-03-19 10:36:38.424232

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: agm005488419).

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 agm005488419
data_agm005488419
_cell_length_a     15.23799
_cell_length_b     15.23799
_cell_length_c     15.23799
_cell_angle_alpha  169.15233
_cell_angle_beta   169.15233
_cell_angle_gamma  15.36400
_cell_volume       125.31330
_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 0.84755 0.84755 0.00000 1.00000
  Cd2 Cd 0.56898 0.56898 0.00000 1.00000
  Cd3 Cd 0.43102 0.43102 0.00000 1.00000
  Cd4 Cd 0.15245 0.15245 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.72355 0.72355 0.00000 1.00000
  Os3 Os 0.27645 0.27645 0.00000 1.00000
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