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SrZnNiH6

Alexandria ALEX

Alex-ID: agm007017826 · Space group: Imma (#74)

Basic Information

Formula
SrZnNiH6
Alex-ID
agm007017826
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
168.61
ų
Cell a
6.1681
Å
Cell b
6.1681
Å
Cell c
6.1681
Å
α angle
120.70
°
β angle
116.89
°
γ angle
92.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnNiH6
Sr
2.00 · 11.1%
Zn
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-60.1641
eV
Raw total energy
-60.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
2.7398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

SrZnH4 Sr(NiH3)2 ZnH2

Computed at

2024-01-28 04:13:09.066319

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: agm007017826).

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 agm007017826
data_agm007017826
_cell_length_a     6.16810
_cell_length_b     6.16810
_cell_length_c     6.16810
_cell_angle_alpha  120.70081
_cell_angle_beta   116.88643
_cell_angle_gamma  92.13312
_cell_volume       168.61145
_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 0.84405 0.09405 0.75000 1.00000
  Sr2 Sr 0.15595 0.90595 0.25000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.45403 0.20403 0.25000 1.00000
  H2 H 0.85749 0.60749 0.25000 1.00000
  H3 H 0.81009 0.13812 0.18222 1.00000
  H4 H 0.45589 0.62787 0.31778 1.00000
  H5 H 0.45589 0.13812 0.82803 1.00000
  H6 H 0.81009 0.62787 0.67197 1.00000
  H7 H 0.54597 0.79597 0.75000 1.00000
  H8 H 0.14251 0.39251 0.75000 1.00000
  H9 H 0.18991 0.86188 0.81778 1.00000
  H10 H 0.54411 0.37213 0.68222 1.00000
  H11 H 0.54411 0.86188 0.17197 1.00000
  H12 H 0.18991 0.37213 0.32803 1.00000
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