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Sr4H2I5

Alexandria ALEX

Alex-ID: agm006343333 · Space group: C2/m (#12)

Basic Information

Formula
Sr4H2I5
Alex-ID
agm006343333
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.41
ų
Cell a
9.7727
Å
Cell b
9.7727
Å
Cell c
10.7695
Å
α angle
74.87
°
β angle
74.87
°
γ angle
26.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4H2I5
Sr
4.00 · 36.4%
H
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-1.3064
eV/atom
Corrected total energy
-35.3587
eV
Raw total energy
-35.3587
eV

Electronic Structure

Indirect band gap
0.4932
eV
Direct band gap
0.6837
eV
DOS at Fermi level
-0.0594
Total magnetisation
1.0029
μB

Additional Information

Prototype ID

A2B4C5_167_spg12

Decomposition

SrHI Sr SrI2

Computed at

2024-02-24 06:24:14

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: agm006343333).

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 agm006343333
data_agm006343333
_cell_length_a     9.77273
_cell_length_b     9.77273
_cell_length_c     10.76953
_cell_angle_alpha  74.87182
_cell_angle_beta   74.87182
_cell_angle_gamma  26.58233
_cell_volume       443.40507
_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 0.38899 0.38899 0.05025 1.00000
  Sr2 Sr 0.99646 0.99646 0.26652 1.00000
  Sr3 Sr 0.61101 0.61101 0.94975 1.00000
  Sr4 Sr 0.00354 0.00354 0.73348 1.00000
  H1 H 0.49873 0.49873 0.14975 1.00000
  H2 H 0.50127 0.50127 0.85025 1.00000
  I1 I 0.82679 0.82679 0.28204 1.00000
  I2 I 0.17321 0.17321 0.71796 1.00000
  I3 I 0.83176 0.83176 0.86790 1.00000
  I4 I 0.50000 0.50000 0.50000 1.00000
  I5 I 0.16824 0.16824 0.13210 1.00000
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