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Sr2ZnH8

Alexandria ALEX

Alex-ID: agm003529635 · Space group: Immm (#71)

Basic Information

Formula
Sr2ZnH8
Alex-ID
agm003529635
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.75
ų
Cell a
4.2831
Å
Cell b
5.2105
Å
Cell c
6.6780
Å
α angle
112.86
°
β angle
108.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnH8
Sr
2.00 · 18.2%
Zn
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-33.1853
eV
Raw total energy
-33.1853
eV

Electronic Structure

Indirect band gap
1.8084
eV
Direct band gap
2.3508
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_694_spg71

Decomposition

SrH10 SrZnH4 SrH2

Computed at

2023-03-28 18:17:24.493387

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: agm003529635).

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 agm003529635
data_agm003529635
_cell_length_a     4.28312
_cell_length_b     5.21055
_cell_length_c     6.67804
_cell_angle_alpha  112.85993
_cell_angle_beta   108.70447
_cell_angle_gamma  90.00000
_cell_volume       128.74554
_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 0.80339 0.30322 0.60677 1.00000
  Sr2 Sr 0.19661 0.69678 0.39323 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.38850 0.65147 0.77700 1.00000
  H2 H 0.61212 0.87631 0.22425 1.00000
  H3 H 0.79649 0.79602 0.59298 1.00000
  H4 H 0.03434 0.03463 0.06868 1.00000
  H5 H 0.20351 0.20398 0.40702 1.00000
  H6 H 0.38788 0.12369 0.77575 1.00000
  H7 H 0.61150 0.34853 0.22300 1.00000
  H8 H 0.96566 0.96537 0.93132 1.00000
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