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CdFe2

Alexandria ALEX

Alex-ID: agm005474247 · Space group: I4/mcm (#140)

Basic Information

Formula
CdFe2
Alex-ID
agm005474247
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
96.19
ų
Cell a
5.0231
Å
Cell b
5.0231
Å
Cell c
5.0231
Å
α angle
105.72
°
β angle
105.72
°
γ angle
117.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe2
Cd
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7031
eV/atom
Formation energy
0.7031
eV/atom
Corrected total energy
-31.4794
eV
Raw total energy
-31.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
5.2927
Total magnetisation
10.4646
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Fe Cd

Computed at

2023-03-20 18:03:42.959745

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: agm005474247).

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 agm005474247
data_agm005474247
_cell_length_a     5.02310
_cell_length_b     5.02310
_cell_length_c     5.02310
_cell_angle_alpha  105.72132
_cell_angle_beta   105.72132
_cell_angle_gamma  117.26346
_cell_volume       96.19442
_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 0.25000 0.25000 0.00000 1.00000
  Cd2 Cd 0.75000 0.75000 0.00000 1.00000
  Fe1 Fe 0.36922 0.13078 0.50000 1.00000
  Fe2 Fe 0.86922 0.36922 0.23844 1.00000
  Fe3 Fe 0.13078 0.63078 0.76156 1.00000
  Fe4 Fe 0.63078 0.86922 0.50000 1.00000
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