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K2BaSe4

Alexandria ALEX

Alex-ID: agm096791383 · Space group: P1 (#1)

Basic Information

Formula
K2BaSe4
Alex-ID
agm096791383
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.54
ų
Cell a
5.3916
Å
Cell b
5.4437
Å
Cell c
9.2780
Å
α angle
94.91
°
β angle
94.38
°
γ angle
76.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaSe4
K
2.00 · 28.6%
Ba
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-1.0234
eV/atom
Corrected total energy
-25.2534
eV
Raw total energy
-25.2534
eV

Electronic Structure

Indirect band gap
0.6668
eV
Direct band gap
0.7966
eV
DOS at Fermi level
-0.0771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_427_spg1

Decomposition

K2Se3 BaSe

Computed at

2025-04-10 20:31:17

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: agm096791383).

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 agm096791383
data_agm096791383
_cell_length_a     5.39163
_cell_length_b     5.44372
_cell_length_c     9.27804
_cell_angle_alpha  94.90660
_cell_angle_beta   94.38452
_cell_angle_gamma  76.65132
_cell_volume       263.53523
_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 0.80320 0.04893 0.85624 1.00000
  K2 K 0.21677 0.93423 0.50999 1.00000
  Ba1 Ba 0.28622 0.51071 0.09586 1.00000
  Se1 Se 0.48811 0.60680 0.79085 1.00000
  Se2 Se 0.85782 0.22577 0.21983 1.00000
  Se3 Se 0.07603 0.48003 0.75158 1.00000
  Se4 Se 0.77185 0.69353 0.27565 1.00000
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