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AcTlVO5

Alexandria ALEX

Alex-ID: agm005066232 · Space group: C2/c (#15)

Basic Information

Formula
AcTlVO5
Alex-ID
agm005066232
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.01
ų
Cell a
6.3144
Å
Cell b
6.3144
Å
Cell c
8.8836
Å
α angle
104.69
°
β angle
104.69
°
γ angle
101.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTlVO5
Ac
2.00 · 12.5%
Tl
2.00 · 12.5%
V
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-2.4659
eV/atom
Corrected total energy
-120.2237
eV
Raw total energy
-109.8368
eV

Electronic Structure

Indirect band gap
0.0289
eV
Direct band gap
0.0289
eV
DOS at Fermi level
3.6066
Total magnetisation
1.9992
μB

Additional Information

Prototype ID

ABCD5_45_spg9

Decomposition

Tl4O3 Tl2O3 AcVO4

Computed at

2022-07-13 06:14:51.767770

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: agm005066232).

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 agm005066232
data_agm005066232
_cell_length_a     6.31445
_cell_length_b     6.31445
_cell_length_c     8.88356
_cell_angle_alpha  104.69149
_cell_angle_beta   104.69149
_cell_angle_gamma  101.49123
_cell_volume       318.00733
_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
  Tl1 Tl 0.33550 0.66450 0.25000 1.00000
  Tl2 Tl 0.66450 0.33550 0.75000 1.00000
  V1 V 0.67147 0.32853 0.25000 1.00000
  V2 V 0.32853 0.67147 0.75000 1.00000
  O1 O 0.10972 0.89028 0.25000 1.00000
  O2 O 0.89028 0.10972 0.75000 1.00000
  O3 O 0.87206 0.31977 0.14709 1.00000
  O4 O 0.12794 0.68023 0.85291 1.00000
  O5 O 0.68023 0.12794 0.35291 1.00000
  O6 O 0.31977 0.87206 0.64709 1.00000
  O7 O 0.72568 0.60343 0.38807 1.00000
  O8 O 0.27432 0.39657 0.61193 1.00000
  O9 O 0.39657 0.27432 0.11193 1.00000
  O10 O 0.60343 0.72568 0.88807 1.00000
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