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Ba3(SrIn)4

Alexandria ALEX

Alex-ID: agm003379652 · Space group: Immm (#71)

Basic Information

Formula
Ba3(SrIn)4
Alex-ID
agm003379652
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.74
ų
Cell a
5.7556
Å
Cell b
8.7321
Å
Cell c
10.7272
Å
α angle
114.02
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrIn)4
Ba
3.00 · 27.3%
Sr
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.2756
eV/atom
Corrected total energy
-26.6365
eV
Raw total energy
-26.6365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.9397
Total magnetisation
0.3600
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

SrIn Ba2In Sr28In11

Computed at

2022-02-09 07:22:52.461294

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: agm003379652).

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 agm003379652
data_agm003379652
_cell_length_a     5.75562
_cell_length_b     8.73214
_cell_length_c     10.72718
_cell_angle_alpha  114.01714
_cell_angle_beta   105.56150
_cell_angle_gamma  90.00000
_cell_volume       470.74102
_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 0.11112 0.11112 0.22225 1.00000
  Ba2 Ba 0.88888 0.88888 0.77775 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.32533 0.10863 0.65066 1.00000
  Sr2 Sr 0.67467 0.45797 0.34934 1.00000
  Sr3 Sr 0.67467 0.89137 0.34934 1.00000
  Sr4 Sr 0.32533 0.54203 0.65066 1.00000
  In1 In 0.20057 0.70057 0.40115 1.00000
  In2 In 0.79943 0.29943 0.59885 1.00000
  In3 In 0.50000 0.83475 0.00000 1.00000
  In4 In 0.50000 0.16525 1.00000 1.00000
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