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TlVSb2

Alexandria ALEX

Alex-ID: agm002902115 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TlVSb2
Alex-ID
agm002902115
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
272.06
ų
Cell a
6.3492
Å
Cell b
6.3492
Å
Cell c
8.1056
Å
α angle
66.94
°
β angle
66.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlVSb2
Sb
4.00 · 50.0%
Tl
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4274
eV/atom
Formation energy
0.3476
eV/atom
Corrected total energy
-36.6788
eV
Raw total energy
-36.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
4.4932
Total magnetisation
3.8367
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

V3Sb Sb Tl2Sb

Computed at

2020-06-30 12:12:17

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: agm002902115).

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 agm002902115
data_agm002902115
_cell_length_a     6.34924
_cell_length_b     6.34924
_cell_length_c     8.10564
_cell_angle_alpha  66.94243
_cell_angle_beta   66.94243
_cell_angle_gamma  90.00000
_cell_volume       272.05980
_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
  Sb1 Sb 0.57289 0.12500 0.25000 1.00000
  Sb2 Sb 0.17711 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.42711 0.75000 1.00000
  Sb4 Sb 0.87500 0.82289 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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