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Sr5(NiH6)2

Alexandria ALEX

Alex-ID: agm003370102 · Space group: C2/m (#12)

Basic Information

Formula
Sr5(NiH6)2
Alex-ID
agm003370102
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.25
ų
Cell a
5.9408
Å
Cell b
6.8511
Å
Cell c
7.8095
Å
α angle
105.67
°
β angle
90.00
°
γ angle
115.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5(NiH6)2
Sr
5.00 · 26.3%
Ni
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-0.3893
eV/atom
Corrected total energy
-66.2896
eV
Raw total energy
-66.2896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
4.7254
Total magnetisation
1.8303
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Sr4(NiH4)3 Ni SrH2

Computed at

2022-02-06 21:28:13.259024

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: agm003370102).

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 agm003370102
data_agm003370102
_cell_length_a     5.94077
_cell_length_b     6.85112
_cell_length_c     7.80946
_cell_angle_alpha  105.67231
_cell_angle_beta   90.00000
_cell_angle_gamma  115.69381
_cell_volume       273.25127
_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 0.33460 0.66921 0.66022 1.00000
  Sr2 Sr 0.30185 0.60370 0.15078 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.69815 0.39630 0.84922 1.00000
  Sr5 Sr 0.66540 0.33079 0.33978 1.00000
  Ni1 Ni 0.75783 0.00000 0.00000 1.00000
  Ni2 Ni 0.24217 1.00000 1.00000 1.00000
  H1 H 0.00206 0.00412 0.13036 1.00000
  H2 H 0.12051 0.71505 0.92964 1.00000
  H3 H 0.59454 0.71505 0.92964 1.00000
  H4 H 0.08012 0.67077 0.41141 1.00000
  H5 H 0.59064 0.67077 0.41141 1.00000
  H6 H 0.50933 0.01866 0.88443 1.00000
  H7 H 0.49067 0.98134 0.11557 1.00000
  H8 H 0.91988 0.32923 0.58859 1.00000
  H9 H 0.40936 0.32923 0.58859 1.00000
  H10 H 0.87949 0.28495 0.07036 1.00000
  H11 H 0.40546 0.28495 0.07036 1.00000
  H12 H 0.99794 0.99588 0.86964 1.00000
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