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VCrAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006314729 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VCrAs2(HO5)2
Alex-ID
agm006314729
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.84
ų
Cell a
5.2347
Å
Cell b
5.3588
Å
Cell c
7.4600
Å
α angle
111.01
°
β angle
110.09
°
γ angle
87.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrAs2(HO5)2
V
1.00 · 6.3%
Cr
1.00 · 6.3%
As
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-1.8189
eV/atom
Corrected total energy
-113.2051
eV
Raw total energy
-102.4872
eV

Electronic Structure

Indirect band gap
1.2948
eV
Direct band gap
1.3206
eV
DOS at Fermi level
-0.0010
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

ABC2D2E10_28_spg2

Decomposition

CrAs(H2O3)2 CrAsO4 VAsO5

Computed at

2024-12-31 05:43:56

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: agm006314729).

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 agm006314729
data_agm006314729
_cell_length_a     5.23471
_cell_length_b     5.35883
_cell_length_c     7.46002
_cell_angle_alpha  111.00848
_cell_angle_beta   110.08783
_cell_angle_gamma  87.12895
_cell_volume       182.83518
_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
  V1 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.91811 0.61720 0.25072 1.00000
  As2 As 0.08189 0.38280 0.74928 1.00000
  H1 H 0.50579 0.14475 0.21760 1.00000
  H2 H 0.49421 0.85525 0.78240 1.00000
  O1 O 0.63432 0.94892 0.76203 1.00000
  O2 O 0.36568 0.05108 0.23797 1.00000
  O3 O 0.26761 0.68659 0.38524 1.00000
  O4 O 0.73239 0.31341 0.61476 1.00000
  O5 O 0.22687 0.20732 0.56865 1.00000
  O6 O 0.77313 0.79268 0.43135 1.00000
  O7 O 0.83266 0.28559 0.18133 1.00000
  O8 O 0.16734 0.71441 0.81867 1.00000
  O9 O 0.82258 0.72703 0.05175 1.00000
  O10 O 0.17742 0.27297 0.94825 1.00000
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