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TlV(SeO4)2

Alexandria ALEX

Alex-ID: agm004874045 · Space group: C2/m (#12)

Basic Information

Formula
TlV(SeO4)2
Alex-ID
agm004874045
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.60
ų
Cell a
5.1492
Å
Cell b
5.1492
Å
Cell c
8.4469
Å
α angle
86.60
°
β angle
86.60
°
γ angle
64.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlV(SeO4)2
Tl
1.00 · 8.3%
V
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.4710
eV/atom
Corrected total energy
-75.7833
eV
Raw total energy
-68.4829
eV

Electronic Structure

Indirect band gap
1.7384
eV
Direct band gap
1.7388
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_188_spg12

Decomposition

V2Se2O9 Tl2(SeO3)3 V2O5

Computed at

2023-01-07 07:20:02.153224

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: agm004874045).

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 agm004874045
data_agm004874045
_cell_length_a     5.14916
_cell_length_b     5.14916
_cell_length_c     8.44692
_cell_angle_alpha  86.59676
_cell_angle_beta   86.59676
_cell_angle_gamma  64.47581
_cell_volume       201.60419
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63094 0.63094 0.19163 1.00000
  Se2 Se 0.36906 0.36906 0.80837 1.00000
  O1 O 0.73123 0.23928 0.82632 1.00000
  O2 O 0.76482 0.76482 0.04061 1.00000
  O3 O 0.69012 0.69012 0.37227 1.00000
  O4 O 0.30988 0.30988 0.62773 1.00000
  O5 O 0.23518 0.23518 0.95939 1.00000
  O6 O 0.23928 0.73123 0.82632 1.00000
  O7 O 0.76072 0.26877 0.17368 1.00000
  O8 O 0.26877 0.76072 0.17368 1.00000
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