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Ba3Sr3In4

Alexandria ALEX

Alex-ID: agm005688484 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3Sr3In4
Alex-ID
agm005688484
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
417.29
ų
Cell a
4.4726
Å
Cell b
9.6592
Å
Cell c
9.6592
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr3In4
Ba
3.00 · 30.0%
Sr
3.00 · 30.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-25.0131
eV
Raw total energy
-25.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.9865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

SrIn Ba2In Sr28In11

Computed at

2023-06-29 09:40:14.015530

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: agm005688484).

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 agm005688484
data_agm005688484
_cell_length_a     4.47264
_cell_length_b     9.65917
_cell_length_c     9.65917
_cell_angle_alpha  89.99169
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.29468
_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 0.50000 0.83354 0.16646 1.00000
  Ba2 Ba 0.50000 0.32772 0.33372 1.00000
  Ba3 Ba 0.50000 0.66628 0.67228 1.00000
  Sr1 Sr 0.00000 0.49453 0.00102 1.00000
  Sr2 Sr 0.00000 0.99898 0.50547 1.00000
  Sr3 Sr 0.50000 0.17102 0.82898 1.00000
  In1 In 0.00000 0.62407 0.37593 1.00000
  In2 In 0.00000 0.36879 0.63121 1.00000
  In3 In 0.00000 0.88742 0.87235 1.00000
  In4 In 0.00000 0.12765 0.11258 1.00000
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