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SrNi2H7

Alexandria ALEX

Alex-ID: agm006200767 · Space group: P1 (#1)

Basic Information

Formula
SrNi2H7
Alex-ID
agm006200767
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.91
ų
Cell a
3.4374
Å
Cell b
4.8041
Å
Cell c
8.4517
Å
α angle
106.92
°
β angle
65.83
°
γ angle
135.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNi2H7
H
7.00 · 70.0%
Sr
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2773
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-36.6159
eV
Raw total energy
-36.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_827_spg8

Decomposition

Sr(NiH3)2 H2

Computed at

2023-11-24 11:11:22

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: agm006200767).

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 agm006200767
data_agm006200767
_cell_length_a     3.43743
_cell_length_b     4.80413
_cell_length_c     8.45166
_cell_angle_alpha  106.92438
_cell_angle_beta   65.82949
_cell_angle_gamma  135.71285
_cell_volume       88.91084
_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
  H1 H 0.21403 0.81482 0.25660 1.00000
  H2 H 0.74006 0.83291 0.75739 1.00000
  H3 H 0.35560 0.70457 0.51798 1.00000
  H4 H 0.27930 0.37055 0.25315 1.00000
  H5 H 0.62651 0.98394 0.52146 1.00000
  H6 H 0.30974 0.98146 0.35060 1.00000
  H7 H 0.73079 0.33264 0.76662 1.00000
  Sr1 Sr 0.99851 0.33288 0.99773 1.00000
  Ni1 Ni 0.25967 0.83299 0.73812 1.00000
  Ni2 Ni 0.71817 0.87062 0.30851 1.00000
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