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CdFeCu2

Alexandria ALEX

Alex-ID: agm002829686 · Space group: I-42d (#122)

Basic Information

Formula
CdFeCu2
Alex-ID
agm002829686
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
125.11
ų
Cell a
3.7144
Å
Cell b
3.7144
Å
Cell c
9.4409
Å
α angle
78.65
°
β angle
78.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFeCu2
Fe
2.00 · 25.0%
Cu
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5817
eV/atom
Formation energy
0.5817
eV/atom
Corrected total energy
-30.7583
eV
Raw total energy
-30.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.6556
Total magnetisation
5.1992
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cd Fe Cu

Computed at

2017-01-18 08:35:51

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: agm002829686).

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 agm002829686
data_agm002829686
_cell_length_a     3.71441
_cell_length_b     3.71441
_cell_length_c     9.44091
_cell_angle_alpha  78.65485
_cell_angle_beta   78.65485
_cell_angle_gamma  90.00000
_cell_volume       125.11279
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.60691 0.12500 0.25000 1.00000
  Cu2 Cu 0.14309 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.39309 0.75000 1.00000
  Cu4 Cu 0.87500 0.85691 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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