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Li3Cr2InO6

Alexandria ALEX

Alex-ID: agm032207681 · Space group: C2/m (#12)

Basic Information

Formula
Li3Cr2InO6
Alex-ID
agm032207681
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.19
ų
Cell a
6.8852
Å
Cell b
6.8852
Å
Cell c
6.0295
Å
α angle
77.82
°
β angle
102.18
°
γ angle
154.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr2InO6
Li
3.00 · 25.0%
Cr
2.00 · 16.7%
In
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-2.2519
eV/atom
Corrected total energy
-84.5297
eV
Raw total energy
-76.2899
eV

Electronic Structure

Indirect band gap
3.1422
eV
Direct band gap
3.1990
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

LiInO2 LiCrO2

Computed at

2024-12-19 06:14:57

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: agm032207681).

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 agm032207681
data_agm032207681
_cell_length_a     6.88523
_cell_length_b     6.88523
_cell_length_c     6.02952
_cell_angle_alpha  77.82423
_cell_angle_beta   102.17577
_cell_angle_gamma  154.48949
_cell_volume       120.19083
_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 0.32407 0.67593 0.16533 1.00000
  Li3 Li 0.67593 0.32407 0.83467 1.00000
  Cr1 Cr 0.33100 0.66900 0.65977 1.00000
  Cr2 Cr 0.66900 0.33100 0.34023 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  O1 O 0.83175 0.16825 0.89192 1.00000
  O2 O 0.17622 0.82378 0.57072 1.00000
  O3 O 0.16825 0.83175 0.10808 1.00000
  O4 O 0.51163 0.48837 0.26168 1.00000
  O5 O 0.48837 0.51163 0.73832 1.00000
  O6 O 0.82378 0.17622 0.42928 1.00000
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