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BaSrCa

Alexandria ALEX

Alex-ID: agm017408518 · Space group: Cmcm (#63)

Basic Information

Formula
BaSrCa
Alex-ID
agm017408518
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
319.77
ų
Cell a
9.2280
Å
Cell b
9.2280
Å
Cell c
6.1734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrCa
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-11.0418
eV
Raw total energy
-11.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
7.3941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_155_spg2

Decomposition

Ba15Sr Sr Ca

Computed at

2025-04-15 16:43:32

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: agm017408518).

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 agm017408518
data_agm017408518
_cell_length_a     9.22799
_cell_length_b     9.22799
_cell_length_c     6.17336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.53480
_cell_volume       319.77056
_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 0.58105 0.41895 0.75000 1.00000
  Ba2 Ba 0.41895 0.58105 0.25000 1.00000
  Sr1 Sr 0.25184 0.74816 0.75000 1.00000
  Sr2 Sr 0.74816 0.25184 0.25000 1.00000
  Ca1 Ca 0.91601 0.08399 0.75000 1.00000
  Ca2 Ca 0.08399 0.91601 0.25000 1.00000
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