Navigation

HEAS Data Platform · Materials Science Database

Cd4Fe5

Alexandria ALEX

Alex-ID: agm005503589 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Fe5
Alex-ID
agm005503589
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.02
ų
Cell a
6.2471
Å
Cell b
6.2471
Å
Cell c
6.2471
Å
α angle
96.10
°
β angle
96.10
°
γ angle
141.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Fe5
Cd
4.00 · 44.4%
Fe
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3015
eV/atom
Formation energy
0.3015
eV/atom
Corrected total energy
-43.2941
eV
Raw total energy
-43.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.6649
Total magnetisation
12.1666
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Fe Cd

Computed at

2023-03-19 13:07:04.777621

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: agm005503589).

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 agm005503589
data_agm005503589
_cell_length_a     6.24710
_cell_length_b     6.24710
_cell_length_c     6.24710
_cell_angle_alpha  96.09518
_cell_angle_beta   96.09518
_cell_angle_gamma  141.96544
_cell_volume       142.01637
_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 0.31910 0.00000 0.31910 1.00000
  Cd2 Cd 0.68090 0.00000 0.68090 1.00000
  Cd3 Cd 0.00000 0.68090 0.68090 1.00000
  Cd4 Cd 0.00000 0.31910 0.31910 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.35424 0.64576 0.00000 1.00000
  Fe3 Fe 0.64576 0.64576 0.29153 1.00000
  Fe4 Fe 0.35424 0.35424 0.70847 1.00000
  Fe5 Fe 0.64576 0.35424 0.00000 1.00000
Get direct link