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LiCdFe2

Alexandria ALEX

Alex-ID: agm002847653 · Space group: I-42d (#122)

Basic Information

Formula
LiCdFe2
Alex-ID
agm002847653
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
121.55
ų
Cell a
3.5450
Å
Cell b
3.5450
Å
Cell c
9.9918
Å
α angle
79.78
°
β angle
79.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCdFe2
Li
2.00 · 25.0%
Fe
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6101
eV/atom
Formation energy
0.4868
eV/atom
Corrected total energy
-35.6313
eV
Raw total energy
-35.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.7723
Total magnetisation
10.5560
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

LiCd Fe

Computed at

2017-01-20 16:31:54

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: agm002847653).

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 agm002847653
data_agm002847653
_cell_length_a     3.54495
_cell_length_b     3.54495
_cell_length_c     9.99179
_cell_angle_alpha  79.78203
_cell_angle_beta   79.78203
_cell_angle_gamma  90.00000
_cell_volume       121.54834
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.62684 0.12500 0.25000 1.00000
  Fe2 Fe 0.12316 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37316 0.75000 1.00000
  Fe4 Fe 0.87500 0.87684 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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