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LiVCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010341369 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiVCrAs2(O4F)2
Alex-ID
agm010341369
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.62
ų
Cell a
5.4533
Å
Cell b
5.4316
Å
Cell c
7.4768
Å
α angle
106.84
°
β angle
109.15
°
γ angle
98.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVCrAs2(O4F)2
Li
1.00 · 6.7%
V
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.2168
eV/atom
Corrected total energy
-105.7134
eV
Raw total energy
-96.4001
eV

Electronic Structure

Indirect band gap
1.5955
eV
Direct band gap
1.6470
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F8_24_spg2

Decomposition

VAs2O7 VCrAsO6 CrAsO4 Li3CrF6

Computed at

2024-12-19 06:50:03

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: agm010341369).

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 agm010341369
data_agm010341369
_cell_length_a     5.45335
_cell_length_b     5.43158
_cell_length_c     7.47684
_cell_angle_alpha  106.84159
_cell_angle_beta   109.15046
_cell_angle_gamma  98.74201
_cell_volume       192.61851
_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 0.74142 0.37916 0.82461 1.00000
  V1 V 0.99131 0.99073 0.49715 1.00000
  Cr1 Cr 0.99036 0.99232 0.00233 1.00000
  As1 As 0.67040 0.34078 0.23224 1.00000
  As2 As 0.30471 0.64259 0.76522 1.00000
  O1 O 0.71052 0.68059 0.35226 1.00000
  O2 O 0.75722 0.21689 0.42539 1.00000
  O3 O 0.34860 0.20832 0.05983 1.00000
  O4 O 0.07580 0.65492 0.87634 1.00000
  O5 O 0.87211 0.31723 0.09716 1.00000
  O6 O 0.63410 0.74594 0.93309 1.00000
  O7 O 0.24734 0.79009 0.58664 1.00000
  O8 O 0.29121 0.30705 0.65430 1.00000
  F1 F 0.87849 0.04962 0.73473 1.00000
  F2 F 0.10187 0.95465 0.26975 1.00000
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