Navigation

HEAS Data Platform · Materials Science Database

Li2Cr

Alexandria ALEX

Alex-ID: agm005444536 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cr
Alex-ID
agm005444536
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.15
ų
Cell a
5.6445
Å
Cell b
5.6445
Å
Cell c
6.9042
Å
α angle
74.85
°
β angle
74.85
°
γ angle
30.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr
Li
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5173
eV/atom
Formation energy
0.5173
eV/atom
Corrected total energy
-23.7984
eV
Raw total energy
-23.7984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.9948
Total magnetisation
8.7454
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Cr Li

Computed at

2023-03-22 20:50:46.957070

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: agm005444536).

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 agm005444536
data_agm005444536
_cell_length_a     5.64455
_cell_length_b     5.64455
_cell_length_c     6.90425
_cell_angle_alpha  74.85388
_cell_angle_beta   74.85388
_cell_angle_gamma  30.39707
_cell_volume       107.14809
_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 0.13590 0.13590 0.96712 1.00000
  Li2 Li 0.80795 0.80795 0.63163 1.00000
  Li3 Li 0.19205 0.19205 0.36837 1.00000
  Li4 Li 0.86410 0.86410 0.03288 1.00000
  Cr1 Cr 0.47603 0.47603 0.30358 1.00000
  Cr2 Cr 0.52397 0.52397 0.69642 1.00000
Get direct link