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LiVCrAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006324314 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiVCrAs2(HO5)2
Alex-ID
agm006324314
Elements
6
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.86
ų
Cell a
5.3955
Å
Cell b
5.4521
Å
Cell c
7.5412
Å
α angle
108.57
°
β angle
109.47
°
γ angle
95.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVCrAs2(HO5)2
Li
1.00 · 5.9%
V
1.00 · 5.9%
Cr
1.00 · 5.9%
As
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.9619
eV/atom
Corrected total energy
-119.3695
eV
Raw total energy
-108.6516
eV

Electronic Structure

Indirect band gap
1.7803
eV
Direct band gap
1.8180
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F10_1_spg1

Decomposition

LiVAsO5 CrAs(H2O3)2 LiAsO3 VCrAsO6

Computed at

2024-12-03 06:00:26

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: agm006324314).

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 agm006324314
data_agm006324314
_cell_length_a     5.39545
_cell_length_b     5.45211
_cell_length_c     7.54125
_cell_angle_alpha  108.57206
_cell_angle_beta   109.46754
_cell_angle_gamma  95.80236
_cell_volume       192.85943
_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 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63665 0.33167 0.24627 1.00000
  As2 As 0.36335 0.66833 0.75373 1.00000
  H1 H 0.29313 0.93849 0.30717 1.00000
  H2 H 0.70687 0.06151 0.69283 1.00000
  O1 O 0.90666 0.09643 0.74830 1.00000
  O2 O 0.66835 0.11715 0.37343 1.00000
  O3 O 0.21286 0.34407 0.58619 1.00000
  O4 O 0.30251 0.32475 0.13820 1.00000
  O5 O 0.77291 0.25381 0.06636 1.00000
  O6 O 0.22709 0.74619 0.93364 1.00000
  O7 O 0.69749 0.67525 0.86180 1.00000
  O8 O 0.78714 0.65593 0.41381 1.00000
  O9 O 0.33165 0.88285 0.62657 1.00000
  O10 O 0.09334 0.90357 0.25170 1.00000
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