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Ba6Sr4Ca

Alexandria ALEX

Alex-ID: agm006088055 · Space group: I-42m (#121)

Basic Information

Formula
Ba6Sr4Ca
Alex-ID
agm006088055
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
643.74
ų
Cell a
11.6721
Å
Cell b
11.6721
Å
Cell c
11.6721
Å
α angle
57.42
°
β angle
140.28
°
γ angle
140.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sr4Ca
Ba
6.00 · 54.5%
Sr
4.00 · 36.4%
Ca
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
0.1899
eV/atom
Corrected total energy
-18.2081
eV
Raw total energy
-18.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.6760
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Ba15Sr Sr Ca

Computed at

2023-10-03 23:13:08

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: agm006088055).

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 agm006088055
data_agm006088055
_cell_length_a     11.67212
_cell_length_b     11.67212
_cell_length_c     11.67212
_cell_angle_alpha  57.42309
_cell_angle_beta   140.28350
_cell_angle_gamma  140.28350
_cell_volume       643.73910
_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 1.00000 0.80106 0.44590 1.00000
  Ba2 Ba 0.00000 0.44590 0.80106 1.00000
  Ba3 Ba 0.35516 0.55410 0.55410 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.64484 0.19894 0.19894 1.00000
  Ba6 Ba 0.50000 0.00000 0.50000 1.00000
  Sr1 Sr 1.00000 0.63722 0.00996 1.00000
  Sr2 Sr 0.37274 0.36278 0.36278 1.00000
  Sr3 Sr 0.00000 0.00996 0.63722 1.00000
  Sr4 Sr 0.62726 0.99004 0.99004 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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