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KBa5Sr6

Alexandria ALEX

Alex-ID: agm006116560 · Space group: C2/m (#12)

Basic Information

Formula
KBa5Sr6
Alex-ID
agm006116560
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
716.53
ų
Cell a
9.7808
Å
Cell b
9.7808
Å
Cell c
7.6299
Å
α angle
96.74
°
β angle
96.74
°
γ angle
83.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa5Sr6
Sr
6.00 · 50.0%
K
1.00 · 8.3%
Ba
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-20.3471
eV
Raw total energy
-20.3471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Ba15Sr K Sr

Computed at

2023-08-29 12:49:24.265411

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: agm006116560).

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 agm006116560
data_agm006116560
_cell_length_a     9.78082
_cell_length_b     9.78082
_cell_length_c     7.62989
_cell_angle_alpha  96.74189
_cell_angle_beta   96.74188
_cell_angle_gamma  83.77791
_cell_volume       716.52989
_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
  Sr1 Sr 0.41772 0.08407 0.25250 1.00000
  Sr2 Sr 0.91593 0.58228 0.74750 1.00000
  Sr3 Sr 0.25072 0.25072 0.75185 1.00000
  Sr4 Sr 0.74928 0.74928 0.24815 1.00000
  Sr5 Sr 0.08407 0.41772 0.25250 1.00000
  Sr6 Sr 0.58228 0.91593 0.74750 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.83292 0.16708 0.50000 1.00000
  Ba2 Ba 0.66623 0.33377 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.33377 0.66623 1.00000 1.00000
  Ba5 Ba 0.16708 0.83292 0.50000 1.00000
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