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SrHI

Alexandria ALEX

Alex-ID: agm003601751 · Space group: I4/mmm (#139)

Basic Information

Formula
SrHI
Alex-ID
agm003601751
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.38
ų
Cell a
5.1577
Å
Cell b
5.1579
Å
Cell c
7.7657
Å
α angle
70.60
°
β angle
70.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHI
Sr
2.00 · 33.3%
H
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3583
eV/atom
Formation energy
-0.8570
eV/atom
Corrected total energy
-18.1009
eV
Raw total energy
-18.1009
eV

Electronic Structure

Indirect band gap
0.7432
eV
Direct band gap
0.7432
eV
DOS at Fermi level
-0.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

SrHI

Computed at

2022-03-07 04:50:15.817715

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: agm003601751).

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 agm003601751
data_agm003601751
_cell_length_a     5.15771
_cell_length_b     5.15790
_cell_length_c     7.76571
_cell_angle_alpha  70.59829
_cell_angle_beta   70.60611
_cell_angle_gamma  90.00046
_cell_volume       182.38409
_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 0.24286 0.18305 0.43116 1.00000
  Sr2 Sr 0.56560 0.50584 0.78583 1.00000
  H1 H 0.15419 0.59472 0.60850 1.00000
  H2 H 0.65426 0.09452 0.60851 1.00000
  I1 I 0.40420 0.84422 0.10852 1.00000
  I2 I 0.90424 0.34417 0.10846 1.00000
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