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Ba(Sr2Ca)6

Alexandria ALEX

Alex-ID: agm006118826 · Space group: R-3 (#148)

Basic Information

Formula
Ba(Sr2Ca)6
Alex-ID
agm006118826
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
966.68
ų
Cell a
10.2100
Å
Cell b
10.9959
Å
Cell c
10.9959
Å
α angle
69.13
°
β angle
71.97
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sr2Ca)6
Ba
1.00 · 5.3%
Sr
12.00 · 63.2%
Ca
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-33.8025
eV
Raw total energy
-33.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2152
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Ba15Sr Sr Ca

Computed at

2023-08-25 13:42:47.015001

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: agm006118826).

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 agm006118826
data_agm006118826
_cell_length_a     10.20999
_cell_length_b     10.99588
_cell_length_c     10.99588
_cell_angle_alpha  69.12652
_cell_angle_beta   71.97031
_cell_angle_gamma  108.02968
_cell_volume       966.67856
_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 0.51923 0.84192 0.26978 1.00000
  Sr2 Sr 0.67731 0.88830 0.84192 1.00000
  Sr3 Sr 0.78901 0.26978 0.88830 1.00000
  Sr4 Sr 0.48077 0.15808 0.73022 1.00000
  Sr5 Sr 0.32269 0.11170 0.15808 1.00000
  Sr6 Sr 0.21099 0.73022 0.11170 1.00000
  Sr7 Sr 0.26406 0.42999 0.62613 1.00000
  Sr8 Sr 0.10981 0.37387 0.05612 1.00000
  Sr9 Sr 0.16593 0.05612 0.57001 1.00000
  Sr10 Sr 0.73594 0.57001 0.37387 1.00000
  Sr11 Sr 0.89019 0.62613 0.94388 1.00000
  Sr12 Sr 0.83407 0.94388 0.42999 1.00000
  Ca1 Ca 0.42581 0.47125 0.21101 1.00000
  Ca2 Ca 0.04544 0.68226 0.52875 1.00000
  Ca3 Ca 0.36318 0.78899 0.68226 1.00000
  Ca4 Ca 0.57419 0.52875 0.78899 1.00000
  Ca5 Ca 0.95456 0.31774 0.47125 1.00000
  Ca6 Ca 0.63682 0.21101 0.31774 1.00000
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