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Sr2H3I

Alexandria ALEX

Alex-ID: agm005808049 · Space group: C2/m (#12)

Basic Information

Formula
Sr2H3I
Alex-ID
agm005808049
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.17
ų
Cell a
4.2313
Å
Cell b
8.3694
Å
Cell c
8.1847
Å
α angle
113.18
°
β angle
90.00
°
γ angle
104.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2H3I
Sr
4.00 · 33.3%
H
6.00 · 50.0%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.8834
eV/atom
Corrected total energy
-39.8976
eV
Raw total energy
-39.8976
eV

Electronic Structure

Indirect band gap
3.0830
eV
Direct band gap
3.4196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_927_spg12

Decomposition

SrHI SrH2

Computed at

2023-07-10 00:01:58.432677

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: agm005808049).

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 agm005808049
data_agm005808049
_cell_length_a     4.23130
_cell_length_b     8.36943
_cell_length_c     8.18473
_cell_angle_alpha  113.18268
_cell_angle_beta   89.99968
_cell_angle_gamma  104.64220
_cell_volume       256.17475
_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 0.47364 0.94730 0.71758 1.00000
  Sr2 Sr 0.52636 0.05270 0.28242 1.00000
  Sr3 Sr 0.80740 0.61480 0.35173 1.00000
  Sr4 Sr 0.19260 0.38520 0.64827 1.00000
  H1 H 0.31084 0.62168 0.54225 1.00000
  H2 H 0.94082 0.88165 0.60712 1.00000
  H3 H 0.60012 0.20024 0.63411 1.00000
  H4 H 0.39988 0.79976 0.36589 1.00000
  H5 H 0.05918 0.11835 0.39288 1.00000
  H6 H 0.68916 0.37832 0.45775 1.00000
  I1 I 0.86383 0.72766 0.95752 1.00000
  I2 I 0.13617 0.27234 0.04248 1.00000
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