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Ba2Sr2Ca

Alexandria ALEX

Alex-ID: agm035868045 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Sr2Ca
Alex-ID
agm035868045
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
278.38
ų
Cell a
15.3038
Å
Cell b
15.3038
Å
Cell c
15.3038
Å
α angle
163.82
°
β angle
163.82
°
γ angle
22.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2Ca
Ba
2.00 · 40.0%
Sr
2.00 · 40.0%
Ca
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0241
eV/atom
Corrected total energy
-9.1059
eV
Raw total energy
-9.1059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.2267
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

Ba15Sr Sr Ca

Computed at

2025-04-14 10:39:28

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: agm035868045).

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 agm035868045
data_agm035868045
_cell_length_a     15.30381
_cell_length_b     15.30381
_cell_length_c     15.30381
_cell_angle_alpha  163.81618
_cell_angle_beta   163.81618
_cell_angle_gamma  22.96478
_cell_volume       278.38484
_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 0.80594 0.80594 0.00000 1.00000
  Ba2 Ba 0.19406 0.19406 0.00000 1.00000
  Sr1 Sr 0.58837 0.58837 0.00000 1.00000
  Sr2 Sr 0.41163 0.41163 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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