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Sr2Hf(NiH4)3

Alexandria ALEX

Alex-ID: agm004500977 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Hf(NiH4)3
Alex-ID
agm004500977
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.96
ų
Cell a
5.9005
Å
Cell b
5.9005
Å
Cell c
5.9005
Å
α angle
65.28
°
β angle
65.28
°
γ angle
65.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf(NiH4)3
Sr
2.00 · 11.1%
Hf
1.00 · 5.6%
Ni
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-76.1009
eV
Raw total energy
-76.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
4.6063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Sr4(NiH4)3 HfNiH3 SrNiH5 Sr(NiH3)2

Computed at

2022-06-20 02:59:29.974595

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: agm004500977).

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 agm004500977
data_agm004500977
_cell_length_a     5.90050
_cell_length_b     5.90050
_cell_length_c     5.90050
_cell_angle_alpha  65.27625
_cell_angle_beta   65.27625
_cell_angle_gamma  65.27625
_cell_volume       161.95778
_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 0.61521 0.61521 0.61521 1.00000
  Sr2 Sr 0.38479 0.38479 0.38479 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27265 0.27265 0.89816 1.00000
  H2 H 0.87931 0.87931 0.39271 1.00000
  H3 H 0.39271 0.87931 0.87931 1.00000
  H4 H 0.89816 0.27265 0.27265 1.00000
  H5 H 0.87931 0.39271 0.87931 1.00000
  H6 H 0.27265 0.89816 0.27265 1.00000
  H7 H 0.72735 0.72735 0.10184 1.00000
  H8 H 0.12069 0.12069 0.60729 1.00000
  H9 H 0.60729 0.12069 0.12069 1.00000
  H10 H 0.10184 0.72735 0.72735 1.00000
  H11 H 0.12069 0.60729 0.12069 1.00000
  H12 H 0.72735 0.10184 0.72735 1.00000
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