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K2VInSe4

Alexandria ALEX

Alex-ID: agm004766078 · Space group: Fddd (#70)

Basic Information

Formula
K2VInSe4
Alex-ID
agm004766078
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
560.54
ų
Cell a
7.1496
Å
Cell b
7.4482
Å
Cell c
12.5199
Å
α angle
82.12
°
β angle
73.41
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VInSe4
K
4.00 · 25.0%
V
2.00 · 12.5%
In
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.7958
eV/atom
Corrected total energy
-68.8426
eV
Raw total energy
-68.8426
eV

Electronic Structure

Indirect band gap
0.6420
eV
Direct band gap
0.8764
eV
DOS at Fermi level
-0.2542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K2VSe3 K(V3Se4)4 KInSe2 K3InSe3

Computed at

2022-07-15 07:40:48.761060

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: agm004766078).

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 agm004766078
data_agm004766078
_cell_length_a     7.14955
_cell_length_b     7.44816
_cell_length_c     12.51993
_cell_angle_alpha  82.12342
_cell_angle_beta   73.40966
_cell_angle_gamma  61.31761
_cell_volume       560.54251
_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 0.18562 0.00000 0.62876 1.00000
  K2 K 0.81438 0.00000 0.37124 1.00000
  K3 K 0.56438 0.50000 0.87124 1.00000
  K4 K 0.93562 0.50000 0.12876 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.34097 0.80479 0.10755 1.00000
  Se2 Se 0.25332 0.19521 0.89245 1.00000
  Se3 Se 0.85423 0.80479 0.89245 1.00000
  Se4 Se 0.55147 0.19521 0.10755 1.00000
  Se5 Se 0.40903 0.69521 0.39245 1.00000
  Se6 Se 0.49668 0.30479 0.60755 1.00000
  Se7 Se 0.89577 0.69521 0.60755 1.00000
  Se8 Se 0.19853 0.30479 0.39245 1.00000
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