Navigation

HEAS Data Platform · Materials Science Database

Cd5Fe

Alexandria ALEX

Alex-ID: agm005464541 · Space group: Amm2 (#38)

Basic Information

Formula
Cd5Fe
Alex-ID
agm005464541
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
120.10
ų
Cell a
8.4860
Å
Cell b
8.4860
Å
Cell c
4.7871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Fe
Cd
5.00 · 83.3%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
0.1969
eV/atom
Corrected total energy
-11.8988
eV
Raw total energy
-11.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
3.5060
Total magnetisation
2.4016
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

Fe Cd

Computed at

2023-03-22 19:39:39.910031

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: agm005464541).

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 agm005464541
data_agm005464541
_cell_length_a     8.48604
_cell_length_b     8.48604
_cell_length_c     4.78708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.61052
_cell_volume       120.10447
_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 0.00850 0.99150 0.00000 1.00000
  Cd2 Cd 0.33607 0.66393 0.00000 1.00000
  Cd3 Cd 0.65925 0.34075 0.00000 1.00000
  Cd4 Cd 0.45729 0.54271 0.50000 1.00000
  Cd5 Cd 0.76248 0.23752 0.50000 1.00000
  Fe1 Fe 0.10973 0.89027 0.50000 1.00000
Get direct link