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TlV2Cr3Se8

Alexandria ALEX

Alex-ID: agm011665006 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TlV2Cr3Se8
Alex-ID
agm011665006
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.54
ų
Cell a
9.7091
Å
Cell b
9.7091
Å
Cell c
8.9536
Å
α angle
73.82
°
β angle
73.82
°
γ angle
21.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlV2Cr3Se8
Tl
1.00 · 7.1%
V
2.00 · 14.3%
Cr
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.5919
eV/atom
Corrected total energy
-85.6847
eV
Raw total energy
-85.6847
eV

Electronic Structure

Indirect band gap
0.1518
eV
Direct band gap
0.2313
eV
DOS at Fermi level
3.6518
Total magnetisation
13.0149
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

V4CrSe8 Tl(VSe2)4 TlCr3Se5 V3Se4

Computed at

2024-04-11 01:17:49.250701

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: agm011665006).

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 agm011665006
data_agm011665006
_cell_length_a     9.70908
_cell_length_b     9.70908
_cell_length_c     8.95357
_cell_angle_alpha  73.82460
_cell_angle_beta   73.82460
_cell_angle_gamma  21.87437
_cell_volume       301.53546
_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 0.00000 1.00000
  V1 V 0.21062 0.21062 0.14720 1.00000
  V2 V 0.78938 0.78938 0.85280 1.00000
  Cr1 Cr 0.15829 0.15829 0.52387 1.00000
  Cr2 Cr 0.84171 0.84171 0.47613 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.07776 0.07776 0.34612 1.00000
  Se2 Se 0.33813 0.33813 0.98841 1.00000
  Se3 Se 0.26055 0.26055 0.66095 1.00000
  Se4 Se 0.41707 0.41707 0.32205 1.00000
  Se5 Se 0.58293 0.58293 0.67795 1.00000
  Se6 Se 0.92224 0.92224 0.65388 1.00000
  Se7 Se 0.73945 0.73945 0.33905 1.00000
  Se8 Se 0.66187 0.66187 0.01159 1.00000
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