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Li3Cr4O8

Alexandria ALEX

Alex-ID: agm008297970 · Space group: C2/m (#12)

Basic Information

Formula
Li3Cr4O8
Alex-ID
agm008297970
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.85
ų
Cell a
5.9365
Å
Cell b
5.9365
Å
Cell c
5.1552
Å
α angle
72.87
°
β angle
72.87
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr4O8
Li
3.00 · 20.0%
Cr
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-2.2958
eV/atom
Corrected total energy
-118.3373
eV
Raw total energy
-104.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
2.3621
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A3B4C8_10_spg8

Decomposition

LiCrO2 Li2CrO4 Cr2O3

Computed at

2024-08-14 10:37:55.777309

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: agm008297970).

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 agm008297970
data_agm008297970
_cell_length_a     5.93653
_cell_length_b     5.93653
_cell_length_c     5.15515
_cell_angle_alpha  72.86518
_cell_angle_beta   72.86518
_cell_angle_gamma  59.92530
_cell_volume       147.85028
_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 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.25283 0.25283 0.98844 1.00000
  Cr2 Cr 0.74834 0.25166 0.00000 1.00000
  Cr3 Cr 0.74717 0.74717 0.01156 1.00000
  Cr4 Cr 0.25166 0.74834 0.00000 1.00000
  O1 O 0.87849 0.87849 0.22811 1.00000
  O2 O 0.37593 0.37593 0.20942 1.00000
  O3 O 0.12151 0.12151 0.77189 1.00000
  O4 O 0.62407 0.62407 0.79058 1.00000
  O5 O 0.37376 0.89181 0.21257 1.00000
  O6 O 0.89181 0.37376 0.21257 1.00000
  O7 O 0.62624 0.10819 0.78743 1.00000
  O8 O 0.10819 0.62624 0.78743 1.00000
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