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Li8Cr

Alexandria ALEX

Alex-ID: agm005504901 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8Cr
Alex-ID
agm005504901
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.56
ų
Cell a
6.6793
Å
Cell b
6.6793
Å
Cell c
6.6793
Å
α angle
95.91
°
β angle
95.91
°
γ angle
142.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Cr
Li
8.00 · 88.9%
Cr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
0.1636
eV/atom
Corrected total energy
-23.4616
eV
Raw total energy
-23.4616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.7054
Total magnetisation
4.9167
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Cr Li

Computed at

2023-03-19 13:26:57.243458

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: agm005504901).

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 agm005504901
data_agm005504901
_cell_length_a     6.67931
_cell_length_b     6.67931
_cell_length_c     6.67931
_cell_angle_alpha  95.91089
_cell_angle_beta   95.91089
_cell_angle_gamma  142.56438
_cell_volume       171.55570
_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 0.33641 0.66359 0.00000 1.00000
  Li2 Li 0.66359 0.33641 0.00000 1.00000
  Li3 Li 0.00000 0.33007 0.33007 1.00000
  Li4 Li 0.66359 0.66359 0.32718 1.00000
  Li5 Li 0.33007 0.00000 0.33007 1.00000
  Li6 Li 0.33641 0.33641 0.67282 1.00000
  Li7 Li 0.00000 0.66993 0.66993 1.00000
  Li8 Li 0.66993 0.00000 0.66993 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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