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AcVAuO5

Alexandria ALEX

Alex-ID: agm005065641 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
AcVAuO5
Alex-ID
agm005065641
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
334.64
ų
Cell a
6.4280
Å
Cell b
6.4280
Å
Cell c
9.4891
Å
α angle
111.82
°
β angle
111.82
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcVAuO5
Ac
2.00 · 12.5%
V
2.00 · 12.5%
Au
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-2.3023
eV/atom
Corrected total energy
-119.4276
eV
Raw total energy
-109.0407
eV

Electronic Structure

Indirect band gap
0.4800
eV
Direct band gap
0.4939
eV
DOS at Fermi level
0.0107
Total magnetisation
2.0007
μB

Additional Information

Prototype ID

ABCD5_192_spg15

Decomposition

AcVO4 Au2O3 Au

Computed at

2022-07-13 06:12:38.651248

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: agm005065641).

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 agm005065641
data_agm005065641
_cell_length_a     6.42797
_cell_length_b     6.42797
_cell_length_c     9.48908
_cell_angle_alpha  111.81811
_cell_angle_beta   111.81811
_cell_angle_gamma  88.94289
_cell_volume       334.64481
_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 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  V1 V 0.63748 0.36252 0.25000 1.00000
  V2 V 0.36252 0.63748 0.75000 1.00000
  Au1 Au 0.32038 0.67962 0.25000 1.00000
  Au2 Au 0.67962 0.32038 0.75000 1.00000
  O1 O 0.10291 0.89709 0.25000 1.00000
  O2 O 0.89709 0.10291 0.75000 1.00000
  O3 O 0.75082 0.25593 0.10534 1.00000
  O4 O 0.24918 0.74407 0.89466 1.00000
  O5 O 0.74407 0.24918 0.39466 1.00000
  O6 O 0.25593 0.75082 0.60534 1.00000
  O7 O 0.69102 0.66542 0.34191 1.00000
  O8 O 0.30898 0.33458 0.65809 1.00000
  O9 O 0.33458 0.30898 0.15809 1.00000
  O10 O 0.66542 0.69102 0.84191 1.00000
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