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AcVO4

Alexandria ALEX

Alex-ID: agm003733763 · Space group: I4_1/a (#88)

Basic Information

Formula
AcVO4
Alex-ID
agm003733763
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
178.02
ų
Cell a
5.3451
Å
Cell b
5.3443
Å
Cell c
7.2881
Å
α angle
111.51
°
β angle
111.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcVO4
Ac
2.00 · 16.7%
V
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-3.2014
eV/atom
Corrected total energy
-104.5369
eV
Raw total energy
-95.5546
eV

Electronic Structure

Indirect band gap
3.3116
eV
Direct band gap
3.3116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

AcVO4

Computed at

2022-04-24 16:46:00.459166

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: agm003733763).

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 agm003733763
data_agm003733763
_cell_length_a     5.34507
_cell_length_b     5.34429
_cell_length_c     7.28812
_cell_angle_alpha  111.50552
_cell_angle_beta   111.50840
_cell_angle_gamma  90.00564
_cell_volume       178.01845
_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 0.37500 0.62500 0.25000 1.00000
  Ac2 Ac 0.62500 0.37500 0.75000 1.00000
  V1 V 0.12502 0.87502 0.75004 1.00000
  V2 V 0.87498 0.12498 0.24996 1.00000
  O1 O 0.91917 0.29703 0.09800 1.00000
  O2 O 0.67884 0.80097 0.09801 1.00000
  O3 O 0.29701 0.67889 0.59806 1.00000
  O4 O 0.70299 0.32111 0.40194 1.00000
  O5 O 0.19895 0.08082 0.40193 1.00000
  O6 O 0.32116 0.19903 0.90199 1.00000
  O7 O 0.80105 0.91918 0.59807 1.00000
  O8 O 0.08083 0.70297 0.90200 1.00000
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