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SrZnH4

Alexandria ALEX

Alex-ID: agm005755214 · Space group: P2_1/m (#11)

Basic Information

Formula
SrZnH4
Alex-ID
agm005755214
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.07
ų
Cell a
4.7653
Å
Cell b
4.8196
Å
Cell c
7.3877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnH4
Sr
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3880
eV/atom
Corrected total energy
-36.5088
eV
Raw total energy
-36.5088
eV

Electronic Structure

Indirect band gap
3.0615
eV
Direct band gap
3.3731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_220_spg63

Decomposition

SrZnH4

Computed at

2023-07-10 00:45:02.363617

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: agm005755214).

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 agm005755214
data_agm005755214
_cell_length_a     4.76527
_cell_length_b     4.81959
_cell_length_c     7.38772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.83715
_cell_volume       169.06718
_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 0.66144 0.66035 0.75000 1.00000
  Sr2 Sr 0.33856 0.33965 0.25000 1.00000
  Zn1 Zn 0.15789 0.16402 0.75000 1.00000
  Zn2 Zn 0.84211 0.83598 0.25000 1.00000
  H1 H 0.81440 0.18256 0.75000 1.00000
  H2 H 0.18560 0.81744 0.25000 1.00000
  H3 H 0.18721 0.82668 0.75000 1.00000
  H4 H 0.81279 0.17332 0.25000 1.00000
  H5 H 0.68195 0.66878 0.07890 1.00000
  H6 H 0.31805 0.33122 0.57890 1.00000
  H7 H 0.68195 0.66878 0.42110 1.00000
  H8 H 0.31805 0.33122 0.92110 1.00000
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