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K8BaSr4

Alexandria ALEX

Alex-ID: agm097600663 · Space group: P1 (#1)

Basic Information

Formula
K8BaSr4
Alex-ID
agm097600663
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
847.24
ų
Cell a
4.3336
Å
Cell b
14.9164
Å
Cell c
15.6364
Å
α angle
57.33
°
β angle
85.27
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8BaSr4
K
8.00 · 61.5%
Ba
1.00 · 7.7%
Sr
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
0.1018
eV/atom
Corrected total energy
-16.1753
eV
Raw total energy
-16.1753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
13.4770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1508_spg1

Decomposition

Ba15Sr K Sr

Computed at

2025-06-16 08:59:10

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: agm097600663).

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 agm097600663
data_agm097600663
_cell_length_a     4.33358
_cell_length_b     14.91644
_cell_length_c     15.63640
_cell_angle_alpha  57.32574
_cell_angle_beta   85.26953
_cell_angle_gamma  89.36578
_cell_volume       847.24023
_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 0.55203 0.23798 0.15210 1.00000
  K2 K 0.25633 0.61584 0.31106 1.00000
  K3 K 0.42235 0.68427 0.54495 1.00000
  K4 K 0.26175 0.07215 0.68860 1.00000
  K5 K 0.79724 0.92493 0.23201 1.00000
  K6 K 0.62616 0.31336 0.37943 1.00000
  K7 K 0.92768 0.45943 0.85209 1.00000
  K8 K 0.60023 0.77264 0.76511 1.00000
  Ba1 Ba 0.28291 0.14584 0.91995 1.00000
  Sr1 Sr 0.73165 0.84569 0.99861 1.00000
  Sr2 Sr 0.15910 0.55775 0.06986 1.00000
  Sr3 Sr 0.82947 0.36858 0.63033 1.00000
  Sr4 Sr 0.05312 0.00153 0.45591 1.00000
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