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Sr5(InH)2

Alexandria ALEX

Alex-ID: agm007106975 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(InH)2
Alex-ID
agm007106975
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.01
ų
Cell a
8.1031
Å
Cell b
8.1031
Å
Cell c
9.2727
Å
α angle
75.07
°
β angle
104.93
°
γ angle
151.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(InH)2
Sr
5.00 · 55.6%
In
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.3863
eV/atom
Corrected total energy
-23.9426
eV
Raw total energy
-23.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
5.2312
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_113_spg12

Decomposition

SrIn Sr28In11 SrH2

Computed at

2025-01-22 14:08:25

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: agm007106975).

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 agm007106975
data_agm007106975
_cell_length_a     8.10306
_cell_length_b     8.10306
_cell_length_c     9.27267
_cell_angle_alpha  75.07099
_cell_angle_beta   104.92901
_cell_angle_gamma  151.05800
_cell_volume       284.01239
_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 0.27682 0.72318 0.32877 1.00000
  Sr2 Sr 0.72318 0.27682 0.67123 1.00000
  Sr3 Sr 0.10137 0.89863 0.93706 1.00000
  Sr4 Sr 0.89863 0.10137 0.06294 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.41432 0.58568 0.74251 1.00000
  In2 In 0.58568 0.41432 0.25749 1.00000
  H1 H 0.14141 0.85859 0.69963 1.00000
  H2 H 0.85859 0.14141 0.30037 1.00000
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