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Sr3H9I2

Alexandria ALEX

Alex-ID: agm006200741 · Space group: P-1 (#2)

Basic Information

Formula
Sr3H9I2
Alex-ID
agm006200741
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.10
ų
Cell a
5.9278
Å
Cell b
4.3775
Å
Cell c
12.5881
Å
α angle
102.58
°
β angle
57.79
°
γ angle
105.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3H9I2
I
2.00 · 14.3%
Sr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-43.6297
eV
Raw total energy
-43.6297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1201_spg2

Decomposition

SrH10 SrHI SrH2

Computed at

2024-02-02 13:12:23

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: agm006200741).

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 agm006200741
data_agm006200741
_cell_length_a     5.92775
_cell_length_b     4.37753
_cell_length_c     12.58812
_cell_angle_alpha  102.57632
_cell_angle_beta   57.79403
_cell_angle_gamma  105.59872
_cell_volume       265.09701
_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
  I1 I 0.53943 0.65706 0.69800 1.00000
  I2 I 0.46057 0.34294 0.30200 1.00000
  Sr1 Sr 0.13365 0.65294 0.21625 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.86635 0.34706 0.78375 1.00000
  H1 H 0.75847 0.95611 0.45665 1.00000
  H2 H 0.77843 0.01896 0.40001 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.22157 0.98104 0.59999 1.00000
  H5 H 0.97746 0.91014 0.81265 1.00000
  H6 H 0.02254 0.08986 0.18735 1.00000
  H7 H 0.24153 0.04389 0.54335 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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