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CdFe5

Alexandria ALEX

Alex-ID: agm005430125 · Space group: C2/m (#12)

Basic Information

Formula
CdFe5
Alex-ID
agm005430125
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.88
ų
Cell a
4.8598
Å
Cell b
4.8598
Å
Cell c
6.2029
Å
α angle
72.06
°
β angle
72.06
°
γ angle
34.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe5
Cd
1.00 · 16.7%
Fe
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
0.2065
eV/atom
Corrected total energy
-41.9979
eV
Raw total energy
-41.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.4952
Total magnetisation
12.4626
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Fe Cd

Computed at

2023-03-20 18:47:56.069497

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: agm005430125).

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 agm005430125
data_agm005430125
_cell_length_a     4.85978
_cell_length_b     4.85978
_cell_length_c     6.20294
_cell_angle_alpha  72.05800
_cell_angle_beta   72.05800
_cell_angle_gamma  34.67353
_cell_volume       78.88323
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.67819 0.67819 0.18802 1.00000
  Fe2 Fe 0.32956 0.32956 0.35586 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.67044 0.67044 0.64414 1.00000
  Fe5 Fe 0.32181 0.32181 0.81198 1.00000
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