Navigation

HEAS Data Platform · Materials Science Database

Ba5Sr4Ca3

Alexandria ALEX

Alex-ID: agm005695852 · Space group: P-1 (#2)

Basic Information

Formula
Ba5Sr4Ca3
Alex-ID
agm005695852
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
652.47
ų
Cell a
8.2710
Å
Cell b
10.6519
Å
Cell c
15.6228
Å
α angle
127.95
°
β angle
116.37
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr4Ca3
Ba
5.00 · 41.7%
Sr
4.00 · 33.3%
Ca
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-22.0768
eV
Raw total energy
-22.0768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
15.6570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_128_spg2

Decomposition

Ba15Sr Sr Ca

Computed at

2023-06-29 15:44:55.735051

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: agm005695852).

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 agm005695852
data_agm005695852
_cell_length_a     8.27101
_cell_length_b     10.65188
_cell_length_c     15.62284
_cell_angle_alpha  127.94976
_cell_angle_beta   116.36845
_cell_angle_gamma  104.52077
_cell_volume       652.47357
_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 0.31335 0.65332 0.81804 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.73802 0.48881 0.99119 1.00000
  Ba4 Ba 0.26198 0.51119 0.00881 1.00000
  Ba5 Ba 0.68665 0.34668 0.18196 1.00000
  Sr1 Sr 0.91918 0.82725 0.66082 1.00000
  Sr2 Sr 0.83617 0.67414 0.83649 1.00000
  Sr3 Sr 0.16383 0.32586 0.16351 1.00000
  Sr4 Sr 0.08082 0.17275 0.33918 1.00000
  Ca1 Ca 0.56279 0.15824 0.32517 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.43721 0.84176 0.67483 1.00000
Get direct link