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LiCa2Fe

Alexandria ALEX

Alex-ID: agm002848321 · Space group: I-42d (#122)

Basic Information

Formula
LiCa2Fe
Alex-ID
agm002848321
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
211.51
ų
Cell a
8.0154
Å
Cell b
8.0154
Å
Cell c
6.5545
Å
α angle
52.31
°
β angle
52.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Fe
Ca
4.00 · 50.0%
Fe
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6008
eV/atom
Formation energy
0.5962
eV/atom
Corrected total energy
-23.9913
eV
Raw total energy
-23.9913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0285
Total magnetisation
4.0082
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2Ca Ca Fe

Computed at

2016-11-01 05:05:54

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: agm002848321).

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 agm002848321
data_agm002848321
_cell_length_a     8.01537
_cell_length_b     8.01537
_cell_length_c     6.55453
_cell_angle_alpha  52.30646
_cell_angle_beta   52.30646
_cell_angle_gamma  90.00000
_cell_volume       211.51301
_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
  Ca1 Ca 0.63723 0.12500 0.25000 1.00000
  Ca2 Ca 0.11277 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.36277 0.75000 1.00000
  Ca4 Ca 0.87500 0.88723 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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