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Sr2In4H

Alexandria ALEX

Alex-ID: agm096484271 · Space group: Pmmm (#47)

Basic Information

Formula
Sr2In4H
Alex-ID
agm096484271
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
196.04
ų
Cell a
5.1245
Å
Cell b
4.3396
Å
Cell c
8.8153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In4H
Sr
2.00 · 28.6%
In
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-19.2917
eV
Raw total energy
-19.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

SrIn2 In SrH2

Computed at

2025-04-10 19:56:12

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: agm096484271).

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 agm096484271
data_agm096484271
_cell_length_a     5.12450
_cell_length_b     4.33958
_cell_length_c     8.81534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.03707
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.66720 1.00000
  In2 In 0.50000 0.00000 0.16604 1.00000
  In3 In 0.50000 0.00000 0.83396 1.00000
  In4 In 0.00000 0.00000 0.33280 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
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