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K2BaPSe4

Alexandria ALEX

Alex-ID: agm004766064 · Space group: I-4 (#82)

Basic Information

Formula
K2BaPSe4
Alex-ID
agm004766064
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
290.60
ų
Cell a
7.2325
Å
Cell b
7.2325
Å
Cell c
7.2325
Å
α angle
106.38
°
β angle
111.04
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaPSe4
K
2.00 · 25.0%
Ba
1.00 · 12.5%
P
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2548
eV/atom
Formation energy
-0.8759
eV/atom
Corrected total energy
-30.5068
eV
Raw total energy
-30.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7071
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

K2PSe3 BaSe

Computed at

2022-07-19 08:42:40.677257

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: agm004766064).

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 agm004766064
data_agm004766064
_cell_length_a     7.23245
_cell_length_b     7.23245
_cell_length_c     7.23245
_cell_angle_alpha  106.37802
_cell_angle_beta   111.03961
_cell_angle_gamma  111.03961
_cell_volume       290.59678
_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 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.25000 0.75000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.65715 0.47377 0.47340 1.00000
  Se2 Se 0.99963 0.18338 0.52623 1.00000
  Se3 Se 0.00037 0.52660 0.18375 1.00000
  Se4 Se 0.34285 0.81625 0.81662 1.00000
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