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Ba2SrIn

Alexandria ALEX

Alex-ID: agm005600599 · Space group: I-4 (#82)

Basic Information

Formula
Ba2SrIn
Alex-ID
agm005600599
Elements
3
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
781.37
ų
Cell a
7.4716
Å
Cell b
10.8874
Å
Cell c
10.8874
Å
α angle
83.24
°
β angle
69.93
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrIn
Ba
8.00 · 50.0%
Sr
4.00 · 25.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-36.3234
eV
Raw total energy
-36.3234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
21.8765
Total magnetisation
-0.0129
μB

Additional Information

Prototype ID

ABC2_297_spg82

Decomposition

Sr28In11 Ba3In Ba

Computed at

2023-07-13 15:00:27.894487

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: agm005600599).

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 agm005600599
data_agm005600599
_cell_length_a     7.47159
_cell_length_b     10.88738
_cell_length_c     10.88738
_cell_angle_alpha  83.23838
_cell_angle_beta   69.93226
_cell_angle_gamma  69.93226
_cell_volume       781.37084
_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 0.59013 0.29452 0.53504 1.00000
  Ba2 Ba 0.24041 0.16812 0.89450 1.00000
  Ba3 Ba 0.87484 0.53504 0.70548 1.00000
  Ba4 Ba 0.11535 0.46496 0.29452 1.00000
  Ba5 Ba 0.30303 0.83188 0.10550 1.00000
  Ba6 Ba 0.41969 0.70548 0.46496 1.00000
  Ba7 Ba 0.86509 0.89450 0.83188 1.00000
  Ba8 Ba 0.59148 0.10550 0.16812 1.00000
  Sr1 Sr 0.29871 0.55504 0.89044 1.00000
  Sr2 Sr 0.81084 0.89044 0.44496 1.00000
  Sr3 Sr 0.14624 0.10956 0.55504 1.00000
  Sr4 Sr 0.74420 0.44496 0.10956 1.00000
  In1 In 0.82251 0.74048 0.15323 1.00000
  In2 In 0.43701 0.84677 0.74048 1.00000
  In3 In 0.71622 0.25952 0.84677 1.00000
  In4 In 0.02426 0.15323 0.25952 1.00000
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