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LiCr2

Alexandria ALEX

Alex-ID: agm005449637 · Space group: I4/mcm (#140)

Basic Information

Formula
LiCr2
Alex-ID
agm005449637
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
67.60
ų
Cell a
4.5944
Å
Cell b
4.5944
Å
Cell c
4.5944
Å
α angle
100.44
°
β angle
100.44
°
γ angle
129.62
°

Composition

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

Energy & Stability

Energy above hull
0.8513
eV/atom
Formation energy
0.8513
eV/atom
Corrected total energy
-37.2133
eV
Raw total energy
-37.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8940
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Cr Li

Computed at

2023-03-21 10:17:35.748733

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: agm005449637).

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 agm005449637
data_agm005449637
_cell_length_a     4.59435
_cell_length_b     4.59435
_cell_length_c     4.59435
_cell_angle_alpha  100.43783
_cell_angle_beta   100.43783
_cell_angle_gamma  129.61778
_cell_volume       67.59867
_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 0.25000 0.25000 0.00000 1.00000
  Li2 Li 0.75000 0.75000 0.00000 1.00000
  Cr1 Cr 0.66364 0.83636 0.50000 1.00000
  Cr2 Cr 0.33636 0.16364 0.50000 1.00000
  Cr3 Cr 0.83636 0.33636 0.17272 1.00000
  Cr4 Cr 0.16364 0.66364 0.82728 1.00000
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