TlV2SbO8
Alexandria ALEXAlex-ID: agm005261647 · Space group: Pnma (#62)
Basic Information
Formula
TlV2SbO8
Alex-ID
agm005261647
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
774.47
ų
Cell a
5.6544
Å
Cell b
8.9623
Å
Cell c
15.2826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlV2SbO8
Tl
4.00 · 8.3%
V
8.00 · 16.7%
Sb
4.00 · 8.3%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0089
eV/atom
Formation energy
-2.0828
eV/atom
Corrected total energy
-357.5427
eV
Raw total energy
-321.6134
eV
Electronic Structure
Indirect band gap
2.7685
eV
Direct band gap
2.8520
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D8_87_spg62
Decomposition
TlV2SbO8
Computed at
2023-04-17 18:13:29.202687
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: agm005261647).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005261647
data_agm005261647
_cell_length_a 5.65440
_cell_length_b 8.96232
_cell_length_c 15.28257
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 774.46777
_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 0.75000 0.06740 0.38838 1.00000
Tl2 Tl 0.25000 0.56740 0.11162 1.00000
Tl3 Tl 0.25000 0.93260 0.61162 1.00000
Tl4 Tl 0.75000 0.43260 0.88838 1.00000
V1 V 0.75000 0.02507 0.78271 1.00000
V2 V 0.75000 0.79514 0.01770 1.00000
V3 V 0.25000 0.20486 0.98230 1.00000
V4 V 0.25000 0.97493 0.21729 1.00000
V5 V 0.25000 0.29514 0.48230 1.00000
V6 V 0.25000 0.52507 0.71729 1.00000
V7 V 0.75000 0.47493 0.28271 1.00000
V8 V 0.75000 0.70486 0.51770 1.00000
Sb1 Sb 0.75000 0.16513 0.12741 1.00000
Sb2 Sb 0.75000 0.33487 0.62741 1.00000
Sb3 Sb 0.25000 0.83487 0.87259 1.00000
Sb4 Sb 0.25000 0.66513 0.37259 1.00000
O1 O 0.99596 0.24785 0.04792 1.00000
O2 O 0.75000 0.82766 0.59803 1.00000
O3 O 0.00938 0.59014 0.28706 1.00000
O4 O 0.50938 0.09014 0.21294 1.00000
O5 O 0.99596 0.25215 0.54792 1.00000
O6 O 0.49062 0.90986 0.78706 1.00000
O7 O 0.50404 0.24785 0.04792 1.00000
O8 O 0.00404 0.75215 0.95208 1.00000
O9 O 0.25000 0.02189 0.94260 1.00000
O10 O 0.75000 0.13546 0.68633 1.00000
O11 O 0.50404 0.25215 0.54792 1.00000
O12 O 0.75000 0.13378 0.86868 1.00000
O13 O 0.75000 0.36622 0.36868 1.00000
O14 O 0.00404 0.74785 0.45208 1.00000
O15 O 0.25000 0.32766 0.90197 1.00000
O16 O 0.25000 0.86622 0.13132 1.00000
O17 O 0.99062 0.09014 0.21294 1.00000
O18 O 0.00938 0.90986 0.78706 1.00000
O19 O 0.75000 0.36454 0.18633 1.00000
O20 O 0.99062 0.40986 0.71294 1.00000
O21 O 0.25000 0.63378 0.63132 1.00000
O22 O 0.49596 0.74785 0.45208 1.00000
O23 O 0.75000 0.67234 0.09803 1.00000
O24 O 0.25000 0.47811 0.44260 1.00000
O25 O 0.75000 0.52189 0.55740 1.00000
O26 O 0.25000 0.63546 0.81367 1.00000
O27 O 0.75000 0.97811 0.05740 1.00000
O28 O 0.49062 0.59014 0.28706 1.00000
O29 O 0.25000 0.86454 0.31367 1.00000
O30 O 0.25000 0.17234 0.40197 1.00000
O31 O 0.50938 0.40986 0.71294 1.00000
O32 O 0.49596 0.75215 0.95208 1.00000
