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Ba(Sr3Ca2)2

Alexandria ALEX

Alex-ID: agm003662629 · Space group: P-6m2 (#187)

Basic Information

Formula
Ba(Sr3Ca2)2
Alex-ID
agm003662629
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
591.53
ų
Cell a
4.1388
Å
Cell b
12.8465
Å
Cell c
12.8465
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sr3Ca2)2
Ba
1.00 · 9.1%
Sr
6.00 · 54.5%
Ca
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-18.8762
eV
Raw total energy
-18.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5894
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Ba15Sr Sr Ca

Computed at

2022-04-08 10:34:38.248162

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: agm003662629).

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 agm003662629
data_agm003662629
_cell_length_a     4.13880
_cell_length_b     12.84654
_cell_length_c     12.84654
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.53087
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.52029 0.04058 1.00000
  Sr2 Sr 0.50000 0.63927 0.81963 1.00000
  Sr3 Sr 0.00000 0.52029 0.47971 1.00000
  Sr4 Sr 0.00000 0.95942 0.47971 1.00000
  Sr5 Sr 0.50000 0.18037 0.81963 1.00000
  Sr6 Sr 0.50000 0.18037 0.36074 1.00000
  Ca1 Ca 0.50000 0.83308 0.66616 1.00000
  Ca2 Ca 0.50000 0.33384 0.16692 1.00000
  Ca3 Ca 0.50000 0.83308 0.16692 1.00000
  Ca4 Ca 0.00000 0.33333 0.66667 1.00000
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