Navigation

HEAS Data Platform · Materials Science Database

CdFeOs2

Alexandria ALEX

Alex-ID: agm002829591 · Space group: I-42d (#122)

Basic Information

Formula
CdFeOs2
Alex-ID
agm002829591
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.35
ų
Cell a
7.2582
Å
Cell b
7.2582
Å
Cell c
5.7059
Å
α angle
50.50
°
β angle
50.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFeOs2
Os
4.00 · 50.0%
Fe
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9332
eV/atom
Formation energy
0.9332
eV/atom
Corrected total energy
-56.2262
eV
Raw total energy
-56.2262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.6281
Total magnetisation
3.2889
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd Fe Os

Computed at

2023-03-25 12:14:40.246138

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: agm002829591).

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 agm002829591
data_agm002829591
_cell_length_a     7.25820
_cell_length_b     7.25820
_cell_length_c     5.70592
_cell_angle_alpha  50.50401
_cell_angle_beta   50.50401
_cell_angle_gamma  90.00000
_cell_volume       131.35282
_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
  Os1 Os 0.56269 0.12500 0.25000 1.00000
  Os2 Os 0.18731 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.43731 0.75000 1.00000
  Os4 Os 0.87500 0.81269 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
Get direct link