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SrHI2O

Alexandria ALEX

Alex-ID: agm007322582 · Space group: P2_1/m (#11)

Basic Information

Formula
SrHI2O
Alex-ID
agm007322582
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.56
ų
Cell a
3.6464
Å
Cell b
7.9355
Å
Cell c
11.4361
Å
α angle
67.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHI2O
Sr
2.00 · 20.0%
H
2.00 · 20.0%
I
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2028
eV/atom
Formation energy
-1.4432
eV/atom
Corrected total energy
-40.4070
eV
Raw total energy
-39.0024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.5364
Total magnetisation
0.2105
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

SrHIO I

Computed at

2024-03-16 11:29:10.462178

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: agm007322582).

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 agm007322582
data_agm007322582
_cell_length_a     3.64642
_cell_length_b     7.93550
_cell_length_c     11.43608
_cell_angle_alpha  67.88161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.56367
_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 0.25000 0.78419 0.25754 1.00000
  Sr2 Sr 0.75000 0.21581 0.74246 1.00000
  H1 H 0.25000 0.96729 0.67577 1.00000
  H2 H 0.75000 0.03271 0.32423 1.00000
  I1 I 0.75000 0.75791 0.99892 1.00000
  I2 I 0.75000 0.36883 0.38483 1.00000
  I3 I 0.25000 0.24209 0.00108 1.00000
  I4 I 0.25000 0.63117 0.61517 1.00000
  O1 O 0.25000 0.07388 0.69821 1.00000
  O2 O 0.75000 0.92612 0.30179 1.00000
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