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K4Pa3VSe8

Alexandria ALEX

Alex-ID: agm004723973 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4Pa3VSe8
Alex-ID
agm004723973
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.83
ų
Cell a
8.2291
Å
Cell b
9.1388
Å
Cell c
8.2279
Å
α angle
116.74
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pa3VSe8
K
4.00 · 25.0%
Pa
3.00 · 18.8%
V
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-1.2171
eV/atom
Corrected total energy
-89.4210
eV
Raw total energy
-89.4210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.8619
Total magnetisation
8.0108
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

K2Pa2Se5 K2PaSe3 V

Computed at

2023-02-04 14:01:08.048112

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: agm004723973).

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 agm004723973
data_agm004723973
_cell_length_a     8.22910
_cell_length_b     9.13880
_cell_length_c     8.22789
_cell_angle_alpha  116.74156
_cell_angle_beta   120.00487
_cell_angle_gamma  90.00000
_cell_volume       457.83061
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22604 0.70239 0.97626 1.00000
  Se2 Se 0.22594 0.70229 0.45188 1.00000
  Se3 Se 0.26153 0.28453 0.52306 1.00000
  Se4 Se 0.75023 0.70239 0.97626 1.00000
  Se5 Se 0.24977 0.29761 0.02374 1.00000
  Se6 Se 0.73847 0.71547 0.47694 1.00000
  Se7 Se 0.77406 0.29771 0.54812 1.00000
  Se8 Se 0.77396 0.29761 0.02374 1.00000
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