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Li2Cr

Alexandria ALEX

Alex-ID: agm005449222 · Space group: Cmcm (#63)

Basic Information

Formula
Li2Cr
Alex-ID
agm005449222
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
83.96
ų
Cell a
7.4786
Å
Cell b
7.4786
Å
Cell c
2.9814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.77
°

Composition

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

Energy & Stability

Energy above hull
0.3991
eV/atom
Formation energy
0.3991
eV/atom
Corrected total energy
-24.5074
eV
Raw total energy
-24.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
5.0094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

Cr Li

Computed at

2023-03-21 09:27:57.064284

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: agm005449222).

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 agm005449222
data_agm005449222
_cell_length_a     7.47863
_cell_length_b     7.47863
_cell_length_c     2.98136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.76527
_cell_volume       83.96432
_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 0.91231 0.59174 0.75000 1.00000
  Li2 Li 0.08769 0.40826 0.25000 1.00000
  Li3 Li 0.59174 0.91231 0.75000 1.00000
  Li4 Li 0.40826 0.08769 0.25000 1.00000
  Cr1 Cr 0.19969 0.19969 0.75000 1.00000
  Cr2 Cr 0.80031 0.80031 0.25000 1.00000
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