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BaSr2In9

Alexandria ALEX

Alex-ID: agm005946151 · Space group: R-3m (#166)

Basic Information

Formula
BaSr2In9
Alex-ID
agm005946151
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
363.32
ų
Cell a
6.3179
Å
Cell b
6.3179
Å
Cell c
11.1251
Å
α angle
73.50
°
β angle
73.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2In9
Ba
1.00 · 8.3%
Sr
2.00 · 16.7%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-33.7198
eV
Raw total energy
-33.7197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

BaIn4 SrIn2 In

Computed at

2023-07-24 14:31:04.142090

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: agm005946151).

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 agm005946151
data_agm005946151
_cell_length_a     6.31793
_cell_length_b     6.31793
_cell_length_c     11.12508
_cell_angle_alpha  73.50393
_cell_angle_beta   73.50393
_cell_angle_gamma  60.00001
_cell_volume       363.31798
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.85909 0.85909 0.42273 1.00000
  Sr2 Sr 0.14091 0.14091 0.57727 1.00000
  In1 In 0.66372 0.66372 0.00885 1.00000
  In2 In 0.33628 0.33628 0.99115 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.41201 0.41201 0.25478 1.00000
  In5 In 0.92120 0.41201 0.25478 1.00000
  In6 In 0.41201 0.92120 0.25478 1.00000
  In7 In 0.58799 0.58799 0.74522 1.00000
  In8 In 0.58799 0.07880 0.74522 1.00000
  In9 In 0.07880 0.58799 0.74522 1.00000
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