K6Ba16Sr7

Alexandria ALEX

Alex-ID: agm005725811 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

K6Ba16Sr7

Alex-ID

agm005725811

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

2,051.21

Å³

Cell a

14.2618

Cell b

14.2618

Cell c

14.2618

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6Ba16Sr7

6.00 · 20.7%

16.00 · 55.2%

7.00 · 24.1%

Energy & Stability

Energy above hull

0.1114

eV/atom

Formation energy

0.1114

eV/atom

Corrected total energy

-45.9731

Raw total energy

-45.9731

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

25.8692

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Ba15Sr K Sr

Computed at

2023-07-01 04:30:47.510183

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: agm005725811).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005725811
data_agm005725811
_cell_length_a     14.26183
_cell_length_b     14.26183
_cell_length_c     14.26183
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       2051.21473
_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 0.21606 0.78394 0.21606 1.00000
  K2 K 0.78394 0.21606 0.78394 1.00000
  K3 K 0.21606 0.78394 0.78394 1.00000
  K4 K 0.78394 0.21606 0.21606 1.00000
  K5 K 0.21606 0.21606 0.78394 1.00000
  K6 K 0.78394 0.78394 0.21606 1.00000
  Ba1 Ba 0.51597 0.82801 0.82801 1.00000
  Ba2 Ba 0.82801 0.51597 0.82801 1.00000
  Ba3 Ba 0.82801 0.82801 0.82801 1.00000
  Ba4 Ba 0.82801 0.82801 0.51597 1.00000
  Ba5 Ba 0.17199 0.48403 0.17199 1.00000
  Ba6 Ba 0.48403 0.17199 0.17199 1.00000
  Ba7 Ba 0.17199 0.17199 0.17199 1.00000
  Ba8 Ba 0.17199 0.17199 0.48403 1.00000
  Ba9 Ba 0.14124 0.61959 0.61959 1.00000
  Ba10 Ba 0.61959 0.14124 0.61959 1.00000
  Ba11 Ba 0.61959 0.61959 0.61959 1.00000
  Ba12 Ba 0.61959 0.61959 0.14124 1.00000
  Ba13 Ba 0.38041 0.85876 0.38041 1.00000
  Ba14 Ba 0.85876 0.38041 0.38041 1.00000
  Ba15 Ba 0.38041 0.38041 0.38041 1.00000
  Ba16 Ba 0.38041 0.38041 0.85876 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.50000 0.00000 0.00000 1.00000
  Sr5 Sr 0.00000 0.50000 0.50000 1.00000
  Sr6 Sr 0.50000 0.50000 0.00000 1.00000
  Sr7 Sr 0.00000 0.00000 0.50000 1.00000

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