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KBa2SrO8

Alexandria ALEX

Alex-ID: agm063530008 · Space group: P-1 (#2)

Basic Information

Formula
KBa2SrO8
Alex-ID
agm063530008
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.83
ų
Cell a
4.3583
Å
Cell b
6.8928
Å
Cell c
6.9931
Å
α angle
105.16
°
β angle
98.52
°
γ angle
94.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2SrO8
K
1.00 · 8.3%
Ba
2.00 · 16.7%
Sr
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.0573
eV/atom
Corrected total energy
-70.9900
eV
Raw total energy
-65.3717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
9.3530
Total magnetisation
1.0962
μB

Additional Information

Prototype ID

ABC2D8_52_spg2

Decomposition

BaSr2O6 Ba2SrO6 KBaO4

Computed at

2024-10-25 18:33:11.803863

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: agm063530008).

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 agm063530008
data_agm063530008
_cell_length_a     4.35830
_cell_length_b     6.89278
_cell_length_c     6.99307
_cell_angle_alpha  105.15798
_cell_angle_beta   98.51636
_cell_angle_gamma  94.90337
_cell_volume       198.82809
_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 0.50000 1.00000
  Ba1 Ba 0.25856 0.98007 0.74360 1.00000
  Ba2 Ba 0.74144 0.01993 0.25640 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.24391 0.80695 0.32898 1.00000
  O2 O 0.51512 0.69203 0.92035 1.00000
  O3 O 0.21869 0.20508 0.13703 1.00000
  O4 O 0.75609 0.19305 0.67102 1.00000
  O5 O 0.48488 0.30797 0.07965 1.00000
  O6 O 0.78131 0.79492 0.86297 1.00000
  O7 O 0.97832 0.69710 0.37822 1.00000
  O8 O 0.02168 0.30290 0.62178 1.00000
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