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Cd2Fe

Alexandria ALEX

Alex-ID: agm005430122 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Fe
Alex-ID
agm005430122
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.29
ų
Cell a
6.5662
Å
Cell b
6.5662
Å
Cell c
5.9894
Å
α angle
75.20
°
β angle
75.20
°
γ angle
26.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Fe
Cd
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
0.2500
eV/atom
Corrected total energy
-19.1194
eV
Raw total energy
-19.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.3899
Total magnetisation
5.1451
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Fe Cd

Computed at

2023-03-20 19:02:30.944534

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: agm005430122).

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 agm005430122
data_agm005430122
_cell_length_a     6.56622
_cell_length_b     6.56622
_cell_length_c     5.98944
_cell_angle_alpha  75.20126
_cell_angle_beta   75.20126
_cell_angle_gamma  26.01215
_cell_volume       109.29177
_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 0.16761 0.16761 0.90112 1.00000
  Cd2 Cd 0.83239 0.83239 0.09888 1.00000
  Cd3 Cd 0.13393 0.13393 0.42674 1.00000
  Cd4 Cd 0.86607 0.86607 0.57326 1.00000
  Fe1 Fe 0.49984 0.49984 0.20179 1.00000
  Fe2 Fe 0.50016 0.50016 0.79821 1.00000
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