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K7Ba3Sr2

Alexandria ALEX

Alex-ID: agm024703151 · Space group: C2/m (#12)

Basic Information

Formula
K7Ba3Sr2
Alex-ID
agm024703151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
800.27
ų
Cell a
7.1218
Å
Cell b
11.2846
Å
Cell c
11.0816
Å
α angle
87.57
°
β angle
71.38
°
γ angle
71.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Ba3Sr2
K
7.00 · 58.3%
Ba
3.00 · 25.0%
Sr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-15.7098
eV
Raw total energy
-15.7098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_625_spg1

Decomposition

Ba15Sr K Sr

Computed at

2025-05-16 21:45:12

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: agm024703151).

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 agm024703151
data_agm024703151
_cell_length_a     7.12185
_cell_length_b     11.28463
_cell_length_c     11.08164
_cell_angle_alpha  87.56970
_cell_angle_beta   71.37902
_cell_angle_gamma  71.82902
_cell_volume       800.27371
_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 0.12627 0.49996 0.49992 1.00000
  K2 K 0.12862 0.81425 0.18192 1.00000
  K3 K 0.87226 0.58548 0.91492 1.00000
  K4 K 0.62744 0.66264 0.33663 1.00000
  K5 K 0.62526 0.33733 0.66341 1.00000
  K6 K 0.12388 0.18576 0.81818 1.00000
  K7 K 0.37509 0.41460 0.08484 1.00000
  Ba1 Ba 0.62554 0.99995 0.00003 1.00000
  Ba2 Ba 0.35201 0.78630 0.75547 1.00000
  Ba3 Ba 0.89587 0.21376 0.24457 1.00000
  Sr1 Sr 0.86719 0.93285 0.57979 1.00000
  Sr2 Sr 0.38058 0.06712 0.42032 1.00000
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