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Sr2ZnH8S

Alexandria ALEX

Alex-ID: agm007254640 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2ZnH8S
Alex-ID
agm007254640
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
131.41
ų
Cell a
4.3149
Å
Cell b
4.3149
Å
Cell c
8.1499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnH8S
Sr
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4698
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-36.4296
eV
Raw total energy
-35.7662
eV

Electronic Structure

Indirect band gap
0.1156
eV
Direct band gap
0.2136
eV
DOS at Fermi level
1.4651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1156_spg12

Decomposition

SrH6S SrZnH4 SrS

Computed at

2024-02-09 03:17:03

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: agm007254640).

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 agm007254640
data_agm007254640
_cell_length_a     4.31489
_cell_length_b     4.31489
_cell_length_c     8.14991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.40866
_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 0.66667 0.33333 0.29650 1.00000
  Sr2 Sr 0.33333 0.66667 0.70350 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81251 0.62502 0.89187 1.00000
  H2 H 0.37498 0.18749 0.89187 1.00000
  H3 H 0.81251 0.18749 0.89187 1.00000
  H4 H 0.18749 0.37498 0.10813 1.00000
  H5 H 0.62502 0.81251 0.10813 1.00000
  H6 H 0.18749 0.81251 0.10813 1.00000
  H7 H 0.66667 0.33333 0.60481 1.00000
  H8 H 0.33333 0.66667 0.39519 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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