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ThV2SeO9

Alexandria ALEX

Alex-ID: agm005265995 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
ThV2SeO9
Alex-ID
agm005265995
Elements
4
Sites
52
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
739.57
ų
Cell a
6.9320
Å
Cell b
7.2591
Å
Cell c
14.6973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThV2SeO9
Th
4.00 · 7.7%
V
8.00 · 15.4%
Se
4.00 · 7.7%
O
36.00 · 69.2%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.5626
eV/atom
Corrected total energy
-428.3522
eV
Raw total energy
-389.6138
eV

Electronic Structure

Indirect band gap
2.3465
eV
Direct band gap
2.3648
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D9_15_spg57

Decomposition

ThV4O12 Th(SeO3)2

Computed at

2024-10-09 09:51:19

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: agm005265995).

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 agm005265995
data_agm005265995
_cell_length_a     6.93200
_cell_length_b     7.25914
_cell_length_c     14.69733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       739.57432
_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 0.85457 0.25000 0.95470 1.00000
  Th2 Th 0.14543 0.75000 0.04530 1.00000
  Th3 Th 0.85457 0.75000 0.54530 1.00000
  Th4 Th 0.14543 0.25000 0.45470 1.00000
  V1 V 0.43690 0.00000 0.25000 1.00000
  V2 V 0.56310 0.50000 0.75000 1.00000
  V3 V 0.56310 0.00000 0.75000 1.00000
  V4 V 0.43690 0.50000 0.25000 1.00000
  V5 V 0.80161 0.25000 0.22996 1.00000
  V6 V 0.19839 0.75000 0.77004 1.00000
  V7 V 0.80161 0.75000 0.27004 1.00000
  V8 V 0.19839 0.25000 0.72996 1.00000
  Se1 Se 0.30688 0.25000 0.04411 1.00000
  Se2 Se 0.69312 0.75000 0.95589 1.00000
  Se3 Se 0.30688 0.75000 0.45589 1.00000
  Se4 Se 0.69312 0.25000 0.54411 1.00000
  O1 O 0.17199 0.07498 0.98969 1.00000
  O2 O 0.82801 0.57498 0.01031 1.00000
  O3 O 0.17199 0.92502 0.51031 1.00000
  O4 O 0.82801 0.42502 0.48969 1.00000
  O5 O 0.82801 0.92502 0.01031 1.00000
  O6 O 0.17199 0.42502 0.98969 1.00000
  O7 O 0.82801 0.07498 0.48969 1.00000
  O8 O 0.17199 0.57498 0.51031 1.00000
  O9 O 0.52377 0.25000 0.98880 1.00000
  O10 O 0.47623 0.75000 0.01120 1.00000
  O11 O 0.52377 0.75000 0.51120 1.00000
  O12 O 0.47623 0.25000 0.48880 1.00000
  O13 O 0.29937 0.95250 0.15834 1.00000
  O14 O 0.70063 0.45250 0.84166 1.00000
  O15 O 0.29937 0.04750 0.34166 1.00000
  O16 O 0.70063 0.54750 0.65834 1.00000
  O17 O 0.70063 0.04750 0.84166 1.00000
  O18 O 0.29937 0.54750 0.15834 1.00000
  O19 O 0.70063 0.95250 0.65834 1.00000
  O20 O 0.29937 0.45250 0.34166 1.00000
  O21 O 0.51105 0.75000 0.27785 1.00000
  O22 O 0.48895 0.25000 0.72215 1.00000
  O23 O 0.51105 0.25000 0.22215 1.00000
  O24 O 0.48895 0.75000 0.77785 1.00000
  O25 O 0.72096 0.00000 0.25000 1.00000
  O26 O 0.27904 0.50000 0.75000 1.00000
  O27 O 0.27904 0.00000 0.75000 1.00000
  O28 O 0.72096 0.50000 0.25000 1.00000
  O29 O 0.97290 0.25000 0.31142 1.00000
  O30 O 0.02710 0.75000 0.68858 1.00000
  O31 O 0.97290 0.75000 0.18858 1.00000
  O32 O 0.02710 0.25000 0.81142 1.00000
  O33 O 0.89821 0.25000 0.12475 1.00000
  O34 O 0.10179 0.75000 0.87525 1.00000
  O35 O 0.89821 0.75000 0.37525 1.00000
  O36 O 0.10179 0.25000 0.62475 1.00000
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