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CdFe2

Alexandria ALEX

Alex-ID: agm005430130 · Space group: Cmcm (#63)

Basic Information

Formula
CdFe2
Alex-ID
agm005430130
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
88.74
ų
Cell a
6.9113
Å
Cell b
6.9113
Å
Cell c
4.4008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.03
°

Composition

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

Energy & Stability

Energy above hull
0.2523
eV/atom
Formation energy
0.2523
eV/atom
Corrected total energy
-34.1841
eV
Raw total energy
-34.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
2.5437
Total magnetisation
10.0176
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Fe Cd

Computed at

2023-03-20 18:22:56.655424

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: agm005430130).

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 agm005430130
data_agm005430130
_cell_length_a     6.91133
_cell_length_b     6.91133
_cell_length_c     4.40077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.02989
_cell_volume       88.73901
_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 0.93232 0.06768 0.75000 1.00000
  Cd2 Cd 0.06768 0.93232 0.25000 1.00000
  Fe1 Fe 0.62502 0.37498 0.75000 1.00000
  Fe2 Fe 0.37498 0.62502 0.25000 1.00000
  Fe3 Fe 0.25882 0.74118 0.75000 1.00000
  Fe4 Fe 0.74118 0.25882 0.25000 1.00000
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