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AcV(HO2)2

Alexandria ALEX

Alex-ID: agm004787232 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
AcV(HO2)2
Alex-ID
agm004787232
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
91.66
ų
Cell a
4.7244
Å
Cell b
5.0126
Å
Cell c
5.0126
Å
α angle
71.54
°
β angle
61.88
°
γ angle
61.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcV(HO2)2
Ac
1.00 · 12.5%
V
1.00 · 12.5%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2440
eV/atom
Formation energy
-2.3020
eV/atom
Corrected total energy
-57.9550
eV
Raw total energy
-53.4638
eV

Electronic Structure

Indirect band gap
1.2301
eV
Direct band gap
1.6280
eV
DOS at Fermi level
-0.0016
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_498_spg23

Decomposition

Ac(HO)3 AcVO3 VHO2

Computed at

2022-07-14 08:53:09.996877

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: agm004787232).

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 agm004787232
data_agm004787232
_cell_length_a     4.72439
_cell_length_b     5.01258
_cell_length_c     5.01258
_cell_angle_alpha  71.53768
_cell_angle_beta   61.88435
_cell_angle_gamma  61.88435
_cell_volume       91.65753
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17342 0.32658 0.32658 1.00000
  H2 H 0.82658 0.67342 0.67342 1.00000
  O1 O 0.39256 0.19465 0.44544 1.00000
  O2 O 0.03265 0.80535 0.55456 1.00000
  O3 O 0.96735 0.44544 0.19465 1.00000
  O4 O 0.60744 0.55456 0.80535 1.00000
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