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Sr3Ni2H7

Alexandria ALEX

Alex-ID: agm006367302 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Ni2H7
Alex-ID
agm006367302
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.75
ų
Cell a
11.4993
Å
Cell b
11.4993
Å
Cell c
11.4993
Å
α angle
161.64
°
β angle
161.64
°
γ angle
26.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ni2H7
Sr
3.00 · 25.0%
Ni
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-44.9539
eV
Raw total energy
-44.9539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Sr4(NiH4)3 Ni SrH2

Computed at

2024-02-24 19:39:37

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: agm006367302).

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 agm006367302
data_agm006367302
_cell_length_a     11.49932
_cell_length_b     11.49932
_cell_length_c     11.49932
_cell_angle_alpha  161.64439
_cell_angle_beta   161.64439
_cell_angle_gamma  26.07224
_cell_volume       150.74798
_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 0.33439 0.33439 0.00000 1.00000
  Sr2 Sr 0.66561 0.66561 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.08330 0.08330 0.00000 1.00000
  Ni2 Ni 0.91670 0.91670 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.41741 0.91741 0.50000 1.00000
  H3 H 0.91741 0.41741 0.50000 1.00000
  H4 H 0.58259 0.08259 0.50000 1.00000
  H5 H 0.08259 0.58259 0.50000 1.00000
  H6 H 0.15720 0.15720 0.00000 1.00000
  H7 H 0.84280 0.84280 0.00000 1.00000
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