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LiCr8

Alexandria ALEX

Alex-ID: agm005504786 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCr8
Alex-ID
agm005504786
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.38
ų
Cell a
5.4156
Å
Cell b
5.4156
Å
Cell c
5.4156
Å
α angle
98.84
°
β angle
98.84
°
γ angle
133.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr8
Li
1.00 · 11.1%
Cr
8.00 · 88.9%

Energy & Stability

Energy above hull
0.3538
eV/atom
Formation energy
0.3538
eV/atom
Corrected total energy
-75.7167
eV
Raw total energy
-75.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6880
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Cr Li

Computed at

2023-03-19 13:29:30.462112

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: agm005504786).

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 agm005504786
data_agm005504786
_cell_length_a     5.41559
_cell_length_b     5.41559
_cell_length_c     5.41559
_cell_angle_alpha  98.83612
_cell_angle_beta   98.83612
_cell_angle_gamma  133.85078
_cell_volume       105.37696
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.66507 0.33493 0.00000 1.00000
  Cr2 Cr 0.33493 0.66507 0.00000 1.00000
  Cr3 Cr 0.00000 0.66316 0.66316 1.00000
  Cr4 Cr 0.33493 0.33493 0.66987 1.00000
  Cr5 Cr 0.66316 0.00000 0.66316 1.00000
  Cr6 Cr 0.66507 0.66507 0.33013 1.00000
  Cr7 Cr 0.00000 0.33684 0.33684 1.00000
  Cr8 Cr 0.33684 0.00000 0.33684 1.00000
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