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Li2CrO3

Alexandria ALEX

Alex-ID: agm005223447 · Space group: Pnna (#52)

Alexandria Database API

Basic Information

Formula
Li2CrO3
Alex-ID
agm005223447
Elements
3
Sites
24
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
208.01
ų
Cell a
4.9531
Å
Cell b
5.0087
Å
Cell c
8.3847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrO3
Li
8.00 · 33.3%
Cr
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-2.1498
eV/atom
Corrected total energy
-164.8987
eV
Raw total energy
-148.4192
eV

Electronic Structure

Indirect band gap
0.6518
eV
Direct band gap
0.6522
eV
DOS at Fermi level
-0.1857
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

Li3CrO4 LiCrO2

Computed at

2023-05-09 14:59:21.381391

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: agm005223447).

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 agm005223447
data_agm005223447
_cell_length_a     4.95307
_cell_length_b     5.00871
_cell_length_c     8.38468
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.01117
_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 0.50000 0.75000 0.57520 1.00000
  Li2 Li 0.00000 0.75000 0.92480 1.00000
  Li3 Li 0.00000 0.75000 0.23668 1.00000
  Li4 Li 0.50000 0.75000 0.26332 1.00000
  Li5 Li 0.00000 0.25000 0.76332 1.00000
  Li6 Li 0.50000 0.25000 0.73668 1.00000
  Li7 Li 0.50000 0.25000 0.42480 1.00000
  Li8 Li 0.00000 0.25000 0.07520 1.00000
  Cr1 Cr 0.00000 0.75000 0.58678 1.00000
  Cr2 Cr 0.50000 0.75000 0.91322 1.00000
  Cr3 Cr 0.00000 0.25000 0.41322 1.00000
  Cr4 Cr 0.50000 0.25000 0.08678 1.00000
  O1 O 0.75000 0.88975 0.75000 1.00000
  O2 O 0.71821 0.91742 0.07247 1.00000
  O3 O 0.78179 0.91742 0.42753 1.00000
  O4 O 0.28179 0.08258 0.92753 1.00000
  O5 O 0.21821 0.08258 0.57247 1.00000
  O6 O 0.25000 0.11025 0.25000 1.00000
  O7 O 0.75000 0.38975 0.25000 1.00000
  O8 O 0.78179 0.41742 0.57247 1.00000
  O9 O 0.71821 0.41742 0.92753 1.00000
  O10 O 0.21821 0.58258 0.42753 1.00000
  O11 O 0.28179 0.58258 0.07247 1.00000
  O12 O 0.25000 0.61025 0.75000 1.00000
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