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SrInNiH18

Alexandria ALEX

Alex-ID: agm096928217 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
SrInNiH18
Alex-ID
agm096928217
Elements
4
Sites
21
Space group
C2 (#5)
Crystal system
monoclinic
Volume
280.72
ų
Cell a
6.9447
Å
Cell b
6.9447
Å
Cell c
5.9579
Å
α angle
81.39
°
β angle
98.61
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrInNiH18
Sr
1.00 · 4.8%
In
1.00 · 4.8%
Ni
1.00 · 4.8%
H
18.00 · 85.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0829
eV/atom
Corrected total energy
-70.2996
eV
Raw total energy
-70.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1904
eV
DOS at Fermi level
2.1573
Total magnetisation
0.4723
μB

Additional Information

Prototype ID

ABCD18_9_spg5

Decomposition

InH10 SrNiH5 H2

Computed at

2025-06-15 15:43:27

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: agm096928217).

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 agm096928217
data_agm096928217
_cell_length_a     6.94475
_cell_length_b     6.94475
_cell_length_c     5.95791
_cell_angle_alpha  81.38705
_cell_angle_beta   98.61295
_cell_angle_gamma  89.26513
_cell_volume       280.71958
_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 0.76075 0.76075 0.50000 1.00000
  In1 In 0.59123 0.59123 0.00000 1.00000
  Ni1 Ni 0.86492 0.86492 0.00000 1.00000
  H1 H 0.37017 0.22729 0.78789 1.00000
  H2 H 0.06743 0.49377 0.61513 1.00000
  H3 H 0.65977 0.41482 0.60712 1.00000
  H4 H 0.22729 0.37017 0.21211 1.00000
  H5 H 0.49377 0.06743 0.38487 1.00000
  H6 H 0.41482 0.65977 0.39288 1.00000
  H7 H 0.85000 0.07920 0.06541 1.00000
  H8 H 0.01322 0.93499 0.82051 1.00000
  H9 H 0.66797 0.90118 0.83096 1.00000
  H10 H 0.07920 0.85000 0.93459 1.00000
  H11 H 0.93499 0.01322 0.17949 1.00000
  H12 H 0.90118 0.66797 0.16904 1.00000
  H13 H 0.50501 0.04706 0.26582 1.00000
  H14 H 0.14926 0.30126 0.24343 1.00000
  H15 H 0.41577 0.65903 0.52617 1.00000
  H16 H 0.04706 0.50501 0.73418 1.00000
  H17 H 0.30126 0.14926 0.75657 1.00000
  H18 H 0.65903 0.41577 0.47383 1.00000
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