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CdFe2

Alexandria ALEX

Alex-ID: agm005430128 · Space group: C2/m (#12)

Basic Information

Formula
CdFe2
Alex-ID
agm005430128
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.04
ų
Cell a
5.0203
Å
Cell b
5.0203
Å
Cell c
6.3945
Å
α angle
71.72
°
β angle
71.72
°
γ angle
35.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe2
Cd
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
0.2215
eV/atom
Corrected total energy
-34.3686
eV
Raw total energy
-34.3686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.2661
Total magnetisation
9.9158
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Fe Cd

Computed at

2023-03-20 18:07:36.976566

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: agm005430128).

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 agm005430128
data_agm005430128
_cell_length_a     5.02033
_cell_length_b     5.02033
_cell_length_c     6.39450
_cell_angle_alpha  71.72196
_cell_angle_beta   71.72196
_cell_angle_gamma  35.34780
_cell_volume       88.04413
_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 0.65988 0.65988 0.89975 1.00000
  Cd2 Cd 0.34012 0.34012 0.10025 1.00000
  Fe1 Fe 0.99255 0.99255 0.70462 1.00000
  Fe2 Fe 0.00745 0.00745 0.29538 1.00000
  Fe3 Fe 0.65787 0.65787 0.44196 1.00000
  Fe4 Fe 0.34213 0.34213 0.55804 1.00000
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