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SrZnH3

Alexandria ALEX

Alex-ID: agm006621135 · Space group: P2_1/m (#11)

Basic Information

Formula
SrZnH3
Alex-ID
agm006621135
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
140.36
ų
Cell a
4.4426
Å
Cell b
5.0059
Å
Cell c
6.4235
Å
α angle
79.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnH3
Sr
2.00 · 20.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.2583
eV/atom
Corrected total energy
-27.9566
eV
Raw total energy
-27.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1312
eV
DOS at Fermi level
1.4125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4849_spg11

Decomposition

SrZn13 SrZnH4 SrH2

Computed at

2024-02-27 14:57:59.689544

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: agm006621135).

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 agm006621135
data_agm006621135
_cell_length_a     4.44255
_cell_length_b     5.00593
_cell_length_c     6.42346
_cell_angle_alpha  79.28192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.35981
_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 0.78512 0.29401 1.00000
  Sr2 Sr 0.75000 0.21488 0.70599 1.00000
  Zn1 Zn 0.75000 0.31085 0.18677 1.00000
  Zn2 Zn 0.25000 0.68915 0.81323 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.75000 0.01027 0.37296 1.00000
  H4 H 0.25000 0.98973 0.62704 1.00000
  H5 H 0.25000 0.47091 0.63765 1.00000
  H6 H 0.75000 0.52909 0.36235 1.00000
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