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KTl2VSe4

Alexandria ALEX

Alex-ID: agm004766023 · Space group: Pmn2_1 (#31)

Basic Information

Formula
KTl2VSe4
Alex-ID
agm004766023
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
569.88
ų
Cell a
6.5593
Å
Cell b
9.6018
Å
Cell c
9.0484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2VSe4
K
2.00 · 12.5%
Tl
4.00 · 25.0%
V
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6811
eV/atom
Corrected total energy
-68.7284
eV
Raw total energy
-68.7284
eV

Electronic Structure

Indirect band gap
1.0875
eV
Direct band gap
1.1768
eV
DOS at Fermi level
-0.0138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_354_spg31

Decomposition

Tl3VSe4 K3VSe4

Computed at

2022-07-16 17:44:29.071417

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: agm004766023).

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 agm004766023
data_agm004766023
_cell_length_a     6.55934
_cell_length_b     9.60177
_cell_length_c     9.04836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.87688
_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
  K1 K 0.93808 0.10521 0.50000 1.00000
  K2 K 0.43808 0.89479 0.00000 1.00000
  Tl1 Tl 0.40158 0.34134 0.29846 1.00000
  Tl2 Tl 0.40158 0.34134 0.70154 1.00000
  Tl3 Tl 0.90158 0.65866 0.79846 1.00000
  Tl4 Tl 0.90158 0.65866 0.20154 1.00000
  V1 V 0.54184 0.78958 0.50000 1.00000
  V2 V 0.04184 0.21042 0.00000 1.00000
  Se1 Se 0.39489 0.22341 0.00000 1.00000
  Se2 Se 0.89489 0.77659 0.50000 1.00000
  Se3 Se 0.44250 0.01700 0.50000 1.00000
  Se4 Se 0.94250 0.98300 0.00000 1.00000
  Se5 Se 0.43974 0.67674 0.71373 1.00000
  Se6 Se 0.93974 0.32326 0.21373 1.00000
  Se7 Se 0.93974 0.32326 0.78627 1.00000
  Se8 Se 0.43974 0.67674 0.28627 1.00000
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