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KBa8Sr5

Alexandria ALEX

Alex-ID: agm006110012 · Space group: I-4 (#82)

Basic Information

Formula
KBa8Sr5
Alex-ID
agm006110012
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
901.46
ų
Cell a
10.5755
Å
Cell b
10.5755
Å
Cell c
10.5755
Å
α angle
112.89
°
β angle
102.83
°
γ angle
112.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa8Sr5
K
1.00 · 7.1%
Ba
8.00 · 57.1%
Sr
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.1495
eV/atom
Corrected total energy
-22.8391
eV
Raw total energy
-22.8391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2343
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

Ba15Sr K Sr

Computed at

2023-08-11 04:21:14.284264

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: agm006110012).

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 agm006110012
data_agm006110012
_cell_length_a     10.57546
_cell_length_b     10.57546
_cell_length_c     10.57546
_cell_angle_alpha  112.89156
_cell_angle_beta   102.82791
_cell_angle_gamma  112.89156
_cell_volume       901.45795
_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 0.50000 0.75000 1.00000
  Ba1 Ba 0.17810 0.74966 0.07797 1.00000
  Ba2 Ba 0.92203 0.10013 0.67169 1.00000
  Ba3 Ba 0.70237 0.24449 0.30759 1.00000
  Ba4 Ba 0.69240 0.39478 0.93689 1.00000
  Ba5 Ba 0.54211 0.60522 0.29763 1.00000
  Ba6 Ba 0.57156 0.89987 0.82190 1.00000
  Ba7 Ba 0.32831 0.25034 0.42844 1.00000
  Ba8 Ba 0.06311 0.75551 0.45789 1.00000
  Sr1 Sr 0.05425 0.33065 0.14859 1.00000
  Sr2 Sr 0.85141 0.90566 0.18206 1.00000
  Sr3 Sr 0.81794 0.66935 0.72360 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Sr5 Sr 0.27640 0.09434 0.94575 1.00000
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