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Ba2Sr3In2

Alexandria ALEX

Alex-ID: agm024370469 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Sr3In2
Alex-ID
agm024370469
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.35
ų
Cell a
10.3930
Å
Cell b
10.3930
Å
Cell c
10.3930
Å
α angle
33.24
°
β angle
33.24
°
γ angle
33.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3In2
Ba
2.00 · 28.6%
Sr
3.00 · 42.9%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.2312
eV/atom
Corrected total energy
-16.0714
eV
Raw total energy
-16.0714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.7650
Total magnetisation
0.3248
μB

Additional Information

Prototype ID

A2B2C3_261_spg12

Decomposition

Ba2In Sr28In11 Ba3In

Computed at

2025-05-09 01:04:55

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: agm024370469).

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 agm024370469
data_agm024370469
_cell_length_a     10.39298
_cell_length_b     10.39298
_cell_length_c     10.39298
_cell_angle_alpha  33.24424
_cell_angle_beta   33.24424
_cell_angle_gamma  33.24424
_cell_volume       300.35395
_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 0.13485 0.13485 0.13485 1.00000
  Ba2 Ba 0.86515 0.86515 0.86515 1.00000
  Sr1 Sr 0.61076 0.61076 0.61076 1.00000
  Sr2 Sr 0.38924 0.38924 0.38924 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.73786 0.73786 0.73786 1.00000
  In2 In 0.26214 0.26214 0.26214 1.00000
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