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Li2Mn3CrO8

Alexandria ALEX

Alex-ID: agm005238550 · Space group: P-1 (#2)

Basic Information

Formula
Li2Mn3CrO8
Alex-ID
agm005238550
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.21
ų
Cell a
5.9574
Å
Cell b
5.8139
Å
Cell c
6.0651
Å
α angle
118.87
°
β angle
92.45
°
γ angle
118.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3CrO8
Li
2.00 · 14.3%
Mn
3.00 · 21.4%
Cr
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3166
eV/atom
Formation energy
-2.0592
eV/atom
Corrected total energy
-109.4541
eV
Raw total energy
-96.7802
eV

Electronic Structure

Indirect band gap
0.1336
eV
Direct band gap
0.8061
eV
DOS at Fermi level
0.0944
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C3D8_3_spg2

Decomposition

MnO2 Cr2O3 Mn2O3 Li24Mn11CrO36

Computed at

2023-05-06 16:13:34.201900

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: agm005238550).

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 agm005238550
data_agm005238550
_cell_length_a     5.95741
_cell_length_b     5.81389
_cell_length_c     6.06507
_cell_angle_alpha  118.86765
_cell_angle_beta   92.45496
_cell_angle_gamma  118.91632
_cell_volume       150.20670
_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 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70962 0.47169 0.22577 1.00000
  O2 O 0.24900 0.47681 0.19418 1.00000
  O3 O 0.26348 0.03322 0.79680 1.00000
  O4 O 0.75080 0.02619 0.79757 1.00000
  O5 O 0.24920 0.97381 0.20243 1.00000
  O6 O 0.73652 0.96678 0.20320 1.00000
  O7 O 0.75100 0.52319 0.80582 1.00000
  O8 O 0.29038 0.52831 0.77423 1.00000
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