Navigation

HEAS Data Platform · Materials Science Database

SrH7S2

Alexandria ALEX

Alex-ID: agm006199066 · Space group: C2/m (#12)

Basic Information

Formula
SrH7S2
Alex-ID
agm006199066
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.19
ų
Cell a
9.6825
Å
Cell b
7.6796
Å
Cell c
9.6470
Å
α angle
25.75
°
β angle
33.09
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH7S2
Sr
1.00 · 10.0%
S
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.5161
eV/atom
Corrected total energy
-37.7840
eV
Raw total energy
-36.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1516_spg1

Decomposition

SrH6S H3S SrS

Computed at

2024-02-07 09:53:16

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: agm006199066).

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 agm006199066
data_agm006199066
_cell_length_a     9.68252
_cell_length_b     7.67963
_cell_length_c     9.64703
_cell_angle_alpha  25.74852
_cell_angle_beta   33.08868
_cell_angle_gamma  25.55104
_cell_volume       133.18737
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.51970 0.11945 0.52325 1.00000
  S2 S 0.48030 0.88055 0.47675 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.97760 0.54070 0.85096 1.00000
  H3 H 0.84013 0.54020 0.98842 1.00000
  H4 H 0.15987 0.45980 0.01158 1.00000
  H5 H 0.50711 0.61714 0.50392 1.00000
  H6 H 0.49288 0.38286 0.49608 1.00000
  H7 H 0.02240 0.45930 0.14904 1.00000
Get direct link