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KBa2

Alexandria ALEX

Alex-ID: agm005482235 · Space group: I4/mcm (#140)

Basic Information

Formula
KBa2
Alex-ID
agm005482235
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
395.21
ų
Cell a
8.1537
Å
Cell b
8.1537
Å
Cell c
8.1537
Å
α angle
102.50
°
β angle
102.50
°
γ angle
124.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2
K
2.00 · 33.3%
Ba
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
0.1594
eV/atom
Corrected total energy
-8.9390
eV
Raw total energy
-8.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.9553
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Ba K

Computed at

2023-03-21 08:29:30.903814

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: agm005482235).

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 agm005482235
data_agm005482235
_cell_length_a     8.15368
_cell_length_b     8.15368
_cell_length_c     8.15368
_cell_angle_alpha  102.49877
_cell_angle_beta   102.49877
_cell_angle_gamma  124.55261
_cell_volume       395.20510
_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 0.25000 0.25000 0.00000 1.00000
  K2 K 0.75000 0.75000 0.00000 1.00000
  Ba1 Ba 0.65212 0.84788 0.50000 1.00000
  Ba2 Ba 0.34788 0.15212 0.50000 1.00000
  Ba3 Ba 0.84788 0.34788 0.19575 1.00000
  Ba4 Ba 0.15212 0.65212 0.80425 1.00000
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