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K2Ba6Se

Alexandria ALEX

Alex-ID: agm097525883 · Space group: P4/mmm (#123)

Basic Information

Formula
K2Ba6Se
Alex-ID
agm097525883
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
556.06
ų
Cell a
6.5316
Å
Cell b
6.5350
Å
Cell c
13.0271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba6Se
K
2.00 · 22.2%
Ba
6.00 · 66.7%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.3170
eV/atom
Corrected total energy
-20.0843
eV
Raw total energy
-20.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.3553
Total magnetisation
0.0117
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

K BaSe Ba

Computed at

2025-04-07 00:19:55

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: agm097525883).

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 agm097525883
data_agm097525883
_cell_length_a     6.53163
_cell_length_b     6.53504
_cell_length_c     13.02713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.05622
_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 0.50000 0.74638 1.00000
  K2 K 0.50000 0.50000 0.25362 1.00000
  Ba1 Ba 0.00000 0.00000 0.74311 1.00000
  Ba2 Ba 0.00000 0.00000 0.25689 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.00000 0.50000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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