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BaSrIn2

Alexandria ALEX

Alex-ID: agm003618366 · Space group: Cmcm (#63)

Basic Information

Formula
BaSrIn2
Alex-ID
agm003618366
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
312.89
ų
Cell a
5.2577
Å
Cell b
7.8887
Å
Cell c
8.0011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrIn2
Ba
2.00 · 25.0%
Sr
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-21.0922
eV
Raw total energy
-21.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
12.4204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

SrIn BaIn

Computed at

2022-04-15 03:41:58.169083

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: agm003618366).

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 agm003618366
data_agm003618366
_cell_length_a     5.25775
_cell_length_b     7.88870
_cell_length_c     8.00112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46589
_cell_volume       312.89156
_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 0.94006 0.88012 0.25000 1.00000
  Ba2 Ba 0.05994 0.11988 0.75000 1.00000
  Sr1 Sr 0.22405 0.44810 0.25000 1.00000
  Sr2 Sr 0.77595 0.55190 0.75000 1.00000
  In1 In 0.40200 0.80399 0.93458 1.00000
  In2 In 0.59800 0.19601 0.06542 1.00000
  In3 In 0.59800 0.19601 0.43458 1.00000
  In4 In 0.40200 0.80399 0.56542 1.00000
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