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Cd2Fe

Alexandria ALEX

Alex-ID: agm005472487 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2Fe
Alex-ID
agm005472487
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
110.09
ų
Cell a
8.0070
Å
Cell b
8.0070
Å
Cell c
3.0776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.09
°

Composition

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

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
0.1994
eV/atom
Corrected total energy
-19.4229
eV
Raw total energy
-19.4229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.2759
Total magnetisation
4.9520
μB

Additional Information

Prototype ID

AB2_87_spg63

Decomposition

Fe Cd

Computed at

2023-03-22 19:26:41.768221

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: agm005472487).

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 agm005472487
data_agm005472487
_cell_length_a     8.00703
_cell_length_b     8.00703
_cell_length_c     3.07759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.08662
_cell_volume       110.08806
_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 0.58501 0.41499 0.25000 1.00000
  Cd2 Cd 0.41499 0.58501 0.75000 1.00000
  Cd3 Cd 0.21313 0.78687 0.25000 1.00000
  Cd4 Cd 0.78687 0.21313 0.75000 1.00000
  Fe1 Fe 0.94224 0.05776 0.25000 1.00000
  Fe2 Fe 0.05776 0.94224 0.75000 1.00000
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