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Li4V2CrTeO12

Alexandria ALEX

Alex-ID: agm005286638 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4V2CrTeO12
Alex-ID
agm005286638
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.00
ų
Cell a
5.0604
Å
Cell b
5.3199
Å
Cell c
7.3364
Å
α angle
85.92
°
β angle
89.72
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V2CrTeO12
Li
4.00 · 20.0%
V
2.00 · 10.0%
Cr
1.00 · 5.0%
Te
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-140.4180
eV
Raw total energy
-126.6135
eV

Electronic Structure

Indirect band gap
0.8468
eV
Direct band gap
0.9024
eV
DOS at Fermi level
-0.0925
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

LiVO3 Li2TeO4 Cr2TeO6 LiO8 Li3VO4

Computed at

2023-05-08 03:12:53.152548

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: agm005286638).

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 agm005286638
data_agm005286638
_cell_length_a     5.06042
_cell_length_b     5.31987
_cell_length_c     7.33641
_cell_angle_alpha  85.92217
_cell_angle_beta   89.71831
_cell_angle_gamma  89.75910
_cell_volume       196.99794
_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 0.99875 0.59559 0.27842 1.00000
  Li2 Li 0.50392 0.07708 0.80413 1.00000
  Li3 Li 0.00358 0.57187 0.79600 1.00000
  Li4 Li 0.49214 0.06163 0.26976 1.00000
  V1 V 0.00599 0.01184 0.50164 1.00000
  V2 V 0.50258 0.51824 0.00410 1.00000
  Cr1 Cr 0.99547 0.02207 0.00263 1.00000
  Te1 Te 0.50172 0.50267 0.50138 1.00000
  O1 O 0.69395 0.79736 0.41982 1.00000
  O2 O 0.88859 0.98831 0.73040 1.00000
  O3 O 0.68647 0.17572 0.04643 1.00000
  O4 O 0.80919 0.30038 0.42453 1.00000
  O5 O 0.20221 0.28866 0.93825 1.00000
  O6 O 0.62957 0.47524 0.74688 1.00000
  O7 O 0.37506 0.47432 0.24946 1.00000
  O8 O 0.80097 0.67237 0.04403 1.00000
  O9 O 0.17944 0.67176 0.55837 1.00000
  O10 O 0.30168 0.77996 0.94192 1.00000
  O11 O 0.10724 0.98319 0.25671 1.00000
  O12 O 0.32148 0.17411 0.55635 1.00000
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