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BaSr6Ca

Alexandria ALEX

Alex-ID: agm015461776 · Space group: Fmmm (#69)

Basic Information

Formula
BaSr6Ca
Alex-ID
agm015461776
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
433.15
ų
Cell a
10.4040
Å
Cell b
9.4813
Å
Cell c
7.3666
Å
α angle
75.10
°
β angle
61.72
°
γ angle
43.18
°

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
0.0142
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-13.9483
eV
Raw total energy
-13.9483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
8.5374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Ba15Sr Sr Ca

Computed at

2025-02-27 02:59:44

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: agm015461776).

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 agm015461776
data_agm015461776
_cell_length_a     10.40400
_cell_length_b     9.48128
_cell_length_c     7.36657
_cell_angle_alpha  75.10032
_cell_angle_beta   61.72338
_cell_angle_gamma  43.17631
_cell_volume       433.15262
_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 0.62442 0.62442 0.87558 1.00000
  Sr2 Sr 0.87558 0.87558 0.62442 1.00000
  Sr3 Sr 0.24528 0.24528 0.75472 1.00000
  Sr4 Sr 0.12442 0.12442 0.37558 1.00000
  Sr5 Sr 0.37558 0.37558 0.12442 1.00000
  Sr6 Sr 0.75472 0.75472 0.24528 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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