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LiV3CrCo(AsO4)6

Alexandria ALEX

Alex-ID: agm010404185 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
LiV3CrCo(AsO4)6
Alex-ID
agm010404185
Elements
6
Sites
72
Space group
R32 (#155)
Crystal system
trigonal
Volume
982.61
ų
Cell a
15.0452
Å
Cell b
15.0452
Å
Cell c
15.0452
Å
α angle
34.65
°
β angle
34.65
°
γ angle
34.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3CrCo(AsO4)6
Li
2.00 · 2.8%
V
6.00 · 8.3%
Cr
2.00 · 2.8%
Co
2.00 · 2.8%
As
12.00 · 16.7%
O
48.00 · 66.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.9025
eV/atom
Corrected total energy
-522.8012
eV
Raw total energy
-471.2252
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.3919
Total magnetisation
17.9991
μB

Additional Information

Prototype ID

ABCD3E6F24_0_spg155

Decomposition

LiVAsO5 VCrAsO6 Co(AsO3)2 VAs2O7

Computed at

2025-04-01 02:08:28

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: agm010404185).

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 agm010404185
data_agm010404185
_cell_length_a     15.04522
_cell_length_b     15.04522
_cell_length_c     15.04522
_cell_angle_alpha  34.65419
_cell_angle_beta   34.65419
_cell_angle_gamma  34.65419
_cell_volume       982.60845
_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 0.62558 0.62558 0.62558 1.00000
  Li2 Li 0.37442 0.37442 0.37442 1.00000
  V1 V 0.55572 0.55572 0.55572 1.00000
  V2 V 0.44428 0.44428 0.44428 1.00000
  V3 V 0.05464 0.05464 0.05464 1.00000
  V4 V 0.30422 0.30422 0.30422 1.00000
  V5 V 0.94536 0.94536 0.94536 1.00000
  V6 V 0.69578 0.69578 0.69578 1.00000
  Cr1 Cr 0.19255 0.19255 0.19255 1.00000
  Cr2 Cr 0.80745 0.80745 0.80745 1.00000
  Co1 Co 0.12381 0.12381 0.12381 1.00000
  Co2 Co 0.87619 0.87619 0.87619 1.00000
  As1 As 0.24704 0.53776 0.95987 1.00000
  As2 As 0.20954 0.79046 0.50000 1.00000
  As3 As 0.46224 0.75296 0.04013 1.00000
  As4 As 0.75296 0.04013 0.46224 1.00000
  As5 As 0.29244 0.00000 0.70756 1.00000
  As6 As 0.70756 0.29244 0.00000 1.00000
  As7 As 0.53776 0.95987 0.24704 1.00000
  As8 As 0.95987 0.24704 0.53776 1.00000
  As9 As 0.50000 0.20954 0.79046 1.00000
  As10 As 0.79046 0.50000 0.20954 1.00000
  As11 As 0.04013 0.46224 0.75296 1.00000
  As12 As 0.00000 0.70756 0.29244 1.00000
  O1 O 0.21629 0.03971 0.84478 1.00000
  O2 O 0.15522 0.96029 0.78371 1.00000
  O3 O 0.42746 0.56961 0.76189 1.00000
  O4 O 0.35736 0.72745 0.51555 1.00000
  O5 O 0.18573 0.98092 0.31300 1.00000
  O6 O 0.51555 0.35736 0.72745 1.00000
  O7 O 0.72745 0.51555 0.35736 1.00000
  O8 O 0.27255 0.64264 0.48445 1.00000
  O9 O 0.48445 0.27255 0.64264 1.00000
  O10 O 0.64264 0.48445 0.27255 1.00000
  O11 O 0.23811 0.43039 0.57254 1.00000
  O12 O 0.25715 0.93216 0.07141 1.00000
  O13 O 0.43039 0.57254 0.23811 1.00000
  O14 O 0.57254 0.23811 0.43039 1.00000
  O15 O 0.93216 0.07141 0.25715 1.00000
  O16 O 0.18225 0.51121 0.31452 1.00000
  O17 O 0.31452 0.18225 0.51121 1.00000
  O18 O 0.48879 0.81775 0.68548 1.00000
  O19 O 0.51121 0.31452 0.18225 1.00000
  O20 O 0.84478 0.21629 0.03971 1.00000
  O21 O 0.68548 0.48879 0.81775 1.00000
  O22 O 0.03971 0.84478 0.21629 1.00000
  O23 O 0.28277 0.46770 0.09680 1.00000
  O24 O 0.46770 0.09680 0.28277 1.00000
  O25 O 0.78371 0.15522 0.96029 1.00000
  O26 O 0.96029 0.78371 0.15522 1.00000
  O27 O 0.18882 0.41799 0.03733 1.00000
  O28 O 0.56961 0.76189 0.42746 1.00000
  O29 O 0.41799 0.03733 0.18882 1.00000
  O30 O 0.74285 0.92859 0.06784 1.00000
  O31 O 0.76189 0.42746 0.56961 1.00000
  O32 O 0.92859 0.06784 0.74285 1.00000
  O33 O 0.06784 0.74285 0.92859 1.00000
  O34 O 0.31300 0.18573 0.98092 1.00000
  O35 O 0.68700 0.01908 0.81427 1.00000
  O36 O 0.81427 0.68700 0.01908 1.00000
  O37 O 0.98092 0.31300 0.18573 1.00000
  O38 O 0.01908 0.81427 0.68700 1.00000
  O39 O 0.58201 0.81118 0.96267 1.00000
  O40 O 0.81118 0.96267 0.58201 1.00000
  O41 O 0.96267 0.58201 0.81118 1.00000
  O42 O 0.53230 0.71723 0.90320 1.00000
  O43 O 0.71723 0.90320 0.53230 1.00000
  O44 O 0.07141 0.25715 0.93216 1.00000
  O45 O 0.90320 0.53230 0.71723 1.00000
  O46 O 0.81775 0.68548 0.48879 1.00000
  O47 O 0.09680 0.28277 0.46770 1.00000
  O48 O 0.03733 0.18882 0.41799 1.00000
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