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SrIn2Ga

Alexandria ALEX

Alex-ID: agm005752173 · Space group: Amm2 (#38)

Basic Information

Formula
SrIn2Ga
Alex-ID
agm005752173
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
219.45
ų
Cell a
4.9984
Å
Cell b
6.4327
Å
Cell c
7.4070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn2Ga
Sr
2.00 · 25.0%
In
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.3031
eV/atom
Corrected total energy
-22.9410
eV
Raw total energy
-22.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

SrIn2 SrGa4 In

Computed at

2023-07-12 02:22:40.088537

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: agm005752173).

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 agm005752173
data_agm005752173
_cell_length_a     4.99836
_cell_length_b     6.43270
_cell_length_c     7.40702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86191
_cell_volume       219.44888
_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
  Sr1 Sr 0.75650 0.51300 0.50000 1.00000
  Sr2 Sr 0.57166 0.14331 0.00000 1.00000
  In1 In 0.05282 0.10564 0.70499 1.00000
  In2 In 0.05282 0.10564 0.29501 1.00000
  In3 In 0.85944 0.71889 0.00000 1.00000
  In4 In 0.46033 0.92065 0.50000 1.00000
  Ga1 Ga 0.28758 0.57516 0.80808 1.00000
  Ga2 Ga 0.28758 0.57516 0.19192 1.00000
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