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VAs(HO3)2

Alexandria ALEX

Alex-ID: agm007482848 · Space group: P-1 (#2)

Basic Information

Formula
VAs(HO3)2
Alex-ID
agm007482848
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
102.42
ų
Cell a
5.9351
Å
Cell b
3.8823
Å
Cell c
5.2835
Å
α angle
98.76
°
β angle
95.85
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VAs(HO3)2
V
1.00 · 10.0%
As
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5180
eV/atom
Formation energy
-1.2635
eV/atom
Corrected total energy
-62.6314
eV
Raw total energy
-56.7357
eV

Electronic Structure

Indirect band gap
1.3186
eV
Direct band gap
1.3186
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.0016
μB

Additional Information

Prototype ID

ABC2D6_2247_spg1

Decomposition

VAsO5 H2O

Computed at

2024-02-09 08:45:00

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: agm007482848).

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 agm007482848
data_agm007482848
_cell_length_a     5.93512
_cell_length_b     3.88226
_cell_length_c     5.28351
_cell_angle_alpha  98.75857
_cell_angle_beta   95.84568
_cell_angle_gamma  119.55486
_cell_volume       102.42476
_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 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  H1 H 0.09978 0.85553 0.15012 1.00000
  H2 H 0.90022 0.14447 0.84988 1.00000
  O1 O 0.71007 0.57288 0.32220 1.00000
  O2 O 0.18727 0.05170 0.77433 1.00000
  O3 O 0.78550 0.23353 0.77095 1.00000
  O4 O 0.81273 0.94830 0.22567 1.00000
  O5 O 0.21450 0.76647 0.22905 1.00000
  O6 O 0.28993 0.42712 0.67780 1.00000
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