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CdFe

Alexandria ALEX

Alex-ID: agm004444490 · Space group: I4/mmm (#139)

Basic Information

Formula
CdFe
Alex-ID
agm004444490
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.39
ų
Cell a
7.7993
Å
Cell b
7.7993
Å
Cell c
4.4779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe
Cd
8.00 · 50.0%
Fe
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4045
eV/atom
Formation energy
0.4045
eV/atom
Corrected total energy
-68.6174
eV
Raw total energy
-68.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0934
Total magnetisation
18.4356
μB

Additional Information

Prototype ID

AB_2180_spg139

Decomposition

Fe Cd

Computed at

2022-05-30 03:21:12.288125

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: agm004444490).

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 agm004444490
data_agm004444490
_cell_length_a     7.79935
_cell_length_b     7.79935
_cell_length_c     4.47786
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.38743
_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 0.79039 0.50000 0.00000 1.00000
  Cd2 Cd 0.20961 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.20961 0.00000 1.00000
  Cd4 Cd 0.50000 0.79039 0.00000 1.00000
  Cd5 Cd 0.29039 0.00000 0.50000 1.00000
  Cd6 Cd 0.70961 0.00000 0.50000 1.00000
  Cd7 Cd 0.00000 0.70961 0.50000 1.00000
  Cd8 Cd 0.00000 0.29039 0.50000 1.00000
  Fe1 Fe 0.15247 0.15247 0.00000 1.00000
  Fe2 Fe 0.15247 0.84753 0.00000 1.00000
  Fe3 Fe 0.84753 0.15247 0.00000 1.00000
  Fe4 Fe 0.84753 0.84753 0.00000 1.00000
  Fe5 Fe 0.65247 0.65247 0.50000 1.00000
  Fe6 Fe 0.65247 0.34753 0.50000 1.00000
  Fe7 Fe 0.34753 0.65247 0.50000 1.00000
  Fe8 Fe 0.34753 0.34753 0.50000 1.00000
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