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Sr4InHI2

Alexandria ALEX

Alex-ID: agm007453874 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr4InHI2
Alex-ID
agm007453874
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
293.62
ų
Cell a
4.3242
Å
Cell b
8.6333
Å
Cell c
7.8740
Å
α angle
87.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4InHI2
Sr
4.00 · 50.0%
In
1.00 · 12.5%
H
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.7160
eV/atom
Corrected total energy
-21.5957
eV
Raw total energy
-21.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.1234
Total magnetisation
0.3870
μB

Additional Information

Prototype ID

ABC2D4_53_spg12

Decomposition

SrIn Sr28In11 SrI2 SrHI

Computed at

2024-03-06 05:19:42.917945

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: agm007453874).

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 agm007453874
data_agm007453874
_cell_length_a     4.32419
_cell_length_b     8.63329
_cell_length_c     7.87399
_cell_angle_alpha  87.26570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.61685
_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 0.50000 0.72702 0.67892 1.00000
  Sr2 Sr 0.50000 0.27298 0.32108 1.00000
  Sr3 Sr 0.00000 0.31776 0.86378 1.00000
  Sr4 Sr 0.00000 0.68224 0.13622 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
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