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ThTaVBi2O9

Alexandria ALEX

Alex-ID: agm010937155 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
ThTaVBi2O9
Alex-ID
agm010937155
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
398.73
ų
Cell a
5.5207
Å
Cell b
5.5834
Å
Cell c
13.1818
Å
α angle
90.00
°
β angle
101.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTaVBi2O9
Th
2.00 · 7.1%
Ta
2.00 · 7.1%
V
2.00 · 7.1%
Bi
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-2.8016
eV/atom
Corrected total energy
-240.0027
eV
Raw total energy
-223.9975
eV

Electronic Structure

Indirect band gap
1.6204
eV
Direct band gap
1.7602
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

V2O3 Ta2Bi4O11 ThO2

Computed at

2025-02-21 21:47:59

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: agm010937155).

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 agm010937155
data_agm010937155
_cell_length_a     5.52073
_cell_length_b     5.58337
_cell_length_c     13.18179
_cell_angle_alpha  90.00000
_cell_angle_beta   101.08927
_cell_angle_gamma  90.00000
_cell_volume       398.73259
_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
  Th1 Th 0.24640 0.99120 0.49928 1.00000
  Th2 Th 0.75360 0.49120 0.50072 1.00000
  Ta1 Ta 0.82761 0.03343 0.67241 1.00000
  Ta2 Ta 0.17239 0.53343 0.32759 1.00000
  V1 V 0.66999 0.03300 0.33298 1.00000
  V2 V 0.33001 0.53300 0.66702 1.00000
  Bi1 Bi 0.00937 0.93922 0.09722 1.00000
  Bi2 Bi 0.42767 0.90656 0.89772 1.00000
  Bi3 Bi 0.99063 0.43922 0.90278 1.00000
  Bi4 Bi 0.57233 0.40656 0.10228 1.00000
  O1 O 0.26051 0.20434 0.00241 1.00000
  O2 O 0.76451 0.20610 0.00002 1.00000
  O3 O 0.73949 0.70434 0.99759 1.00000
  O4 O 0.23549 0.70610 0.99998 1.00000
  O5 O 0.66245 0.05879 0.49640 1.00000
  O6 O 0.33755 0.55879 0.50360 1.00000
  O7 O 0.46513 0.34438 0.33556 1.00000
  O8 O 0.63807 0.33515 0.66389 1.00000
  O9 O 0.53487 0.84438 0.66444 1.00000
  O10 O 0.36193 0.83515 0.33611 1.00000
  O11 O 0.98049 0.26257 0.38558 1.00000
  O12 O 0.07749 0.24698 0.61301 1.00000
  O13 O 0.01951 0.76257 0.61442 1.00000
  O14 O 0.92251 0.74698 0.38699 1.00000
  O15 O 0.68558 0.04800 0.19134 1.00000
  O16 O 0.97701 0.02188 0.80963 1.00000
  O17 O 0.31442 0.54800 0.80866 1.00000
  O18 O 0.02299 0.52188 0.19037 1.00000
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