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BaSr6Ca

Alexandria ALEX

Alex-ID: agm003769366 · Space group: Pm-3 (#200)

Basic Information

Formula
BaSr6Ca
Alex-ID
agm003769366
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
436.71
ų
Cell a
10.7281
Å
Cell b
10.7331
Å
Cell c
7.5885
Å
α angle
44.98
°
β angle
45.00
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr6Ca
Ba
1.00 · 12.5%
Sr
6.00 · 75.0%
Ca
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
0.0519
eV/atom
Corrected total energy
-13.6467
eV
Raw total energy
-13.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.9287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Ba15Sr Sr Ca

Computed at

2022-04-19 22:52:55.488838

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: agm003769366).

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 agm003769366
data_agm003769366
_cell_length_a     10.72815
_cell_length_b     10.73306
_cell_length_c     7.58850
_cell_angle_alpha  44.97973
_cell_angle_beta   44.99611
_cell_angle_gamma  59.98351
_cell_volume       436.70824
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.99988 0.49972 0.74788 1.00000
  Sr2 Sr 0.75255 0.00012 0.74711 1.00000
  Sr3 Sr 0.50015 0.24743 0.25263 1.00000
  Sr4 Sr 0.24745 0.99988 0.25289 1.00000
  Sr5 Sr 0.00012 0.50028 0.25212 1.00000
  Sr6 Sr 0.49985 0.75257 0.74737 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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