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SrInH3

Alexandria ALEX

Alex-ID: agm007405784 · Space group: P-1 (#2)

Basic Information

Formula
SrInH3
Alex-ID
agm007405784
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.32
ų
Cell a
6.9309
Å
Cell b
6.9263
Å
Cell c
7.0178
Å
α angle
91.09
°
β angle
74.45
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrInH3
Sr
4.00 · 20.0%
In
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.2898
eV/atom
Corrected total energy
-62.5089
eV
Raw total energy
-62.5089
eV

Electronic Structure

Indirect band gap
0.9967
eV
Direct band gap
1.1718
eV
DOS at Fermi level
-0.0280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8_spg14

Decomposition

InH2 In SrH2

Computed at

2025-04-28 16:47:27

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: agm007405784).

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 agm007405784
data_agm007405784
_cell_length_a     6.93091
_cell_length_b     6.92631
_cell_length_c     7.01781
_cell_angle_alpha  91.08637
_cell_angle_beta   74.45178
_cell_angle_gamma  92.18289
_cell_volume       324.31689
_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 0.21669 0.66318 0.59878 1.00000
  Sr2 Sr 0.78331 0.33682 0.40122 1.00000
  Sr3 Sr 0.24497 0.17031 0.84930 1.00000
  Sr4 Sr 0.75503 0.82969 0.15070 1.00000
  In1 In 0.28898 0.18415 0.33259 1.00000
  In2 In 0.71102 0.81585 0.66741 1.00000
  In3 In 0.27596 0.69983 0.10052 1.00000
  In4 In 0.72404 0.30017 0.89948 1.00000
  H1 H 0.19428 0.00916 0.54855 1.00000
  H2 H 0.80572 0.99084 0.45145 1.00000
  H3 H 0.26006 0.51470 0.90212 1.00000
  H4 H 0.73994 0.48530 0.09788 1.00000
  H5 H 0.61035 0.65370 0.46699 1.00000
  H6 H 0.38965 0.34630 0.53301 1.00000
  H7 H 0.89170 0.16151 0.04455 1.00000
  H8 H 0.10830 0.83849 0.95545 1.00000
  H9 H 0.55925 0.10637 0.28156 1.00000
  H10 H 0.44075 0.89363 0.71844 1.00000
  H11 H 0.01218 0.63289 0.30101 1.00000
  H12 H 0.98782 0.36711 0.69899 1.00000
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