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LiCr2

Alexandria ALEX

Alex-ID: agm005444538 · Space group: Cm (#8)

Basic Information

Formula
LiCr2
Alex-ID
agm005444538
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.34
ų
Cell a
5.2241
Å
Cell b
5.2241
Å
Cell c
6.4118
Å
α angle
75.88
°
β angle
75.88
°
γ angle
25.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr2
Li
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4680
eV/atom
Formation energy
0.4680
eV/atom
Corrected total energy
-39.5134
eV
Raw total energy
-39.5134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
4.9397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

Cr Li

Computed at

2023-03-21 10:16:31.883587

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: agm005444538).

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 agm005444538
data_agm005444538
_cell_length_a     5.22406
_cell_length_b     5.22406
_cell_length_c     6.41180
_cell_angle_alpha  75.88068
_cell_angle_beta   75.88068
_cell_angle_gamma  25.27534
_cell_volume       72.33995
_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 0.92881 0.92881 0.63326 1.00000
  Li2 Li 0.27230 0.27230 0.95835 1.00000
  Cr1 Cr 0.01904 0.01904 0.99475 1.00000
  Cr2 Cr 0.34226 0.34226 0.31130 1.00000
  Cr3 Cr 0.66743 0.66743 0.63225 1.00000
  Cr4 Cr 0.60348 0.60348 0.30342 1.00000
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