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LiTiV2CrO10

Alexandria ALEX

Alex-ID: agm005287612 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
LiTiV2CrO10
Alex-ID
agm005287612
Elements
5
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
227.84
ų
Cell a
6.5623
Å
Cell b
6.5623
Å
Cell c
5.2907
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiV2CrO10
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
V
2.00 · 13.3%
Cr
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-2.3552
eV/atom
Corrected total energy
-122.5798
eV
Raw total energy
-110.1799
eV

Electronic Structure

Indirect band gap
1.0673
eV
Direct band gap
1.4128
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABCD2E10_12_spg115

Decomposition

V4Cr2O13 LiVO3 TiO4 Li2CrO4 TiO2

Computed at

2023-05-06 22:10:54.047314

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: agm005287612).

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 agm005287612
data_agm005287612
_cell_length_a     6.56228
_cell_length_b     6.56228
_cell_length_c     5.29068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.83523
_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 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.60972 1.00000
  V2 V 0.00000 0.50000 0.39028 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.79536 0.29646 1.00000
  O2 O 0.50000 0.00000 0.30355 1.00000
  O3 O 0.79536 0.00000 0.70354 1.00000
  O4 O 0.20464 0.00000 0.70354 1.00000
  O5 O 0.00000 0.20464 0.29646 1.00000
  O6 O 0.50000 0.26981 0.69825 1.00000
  O7 O 0.26981 0.50000 0.30175 1.00000
  O8 O 0.73019 0.50000 0.30175 1.00000
  O9 O 0.00000 0.50000 0.69645 1.00000
  O10 O 0.50000 0.73019 0.69825 1.00000
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