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ScNiH6

Alexandria ALEX

Alex-ID: agm079494162 · Space group: P1 (#1)

Basic Information

Formula
ScNiH6
Alex-ID
agm079494162
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
54.27
ų
Cell a
3.4974
Å
Cell b
4.3314
Å
Cell c
4.5103
Å
α angle
58.86
°
β angle
72.35
°
γ angle
70.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNiH6
Sc
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.2014
eV/atom
Corrected total energy
-33.1651
eV
Raw total energy
-33.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

ScNiH4 H2

Computed at

2025-06-26 12:17:24

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: agm079494162).

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 agm079494162
data_agm079494162
_cell_length_a     3.49739
_cell_length_b     4.33137
_cell_length_c     4.51035
_cell_angle_alpha  58.85765
_cell_angle_beta   72.35417
_cell_angle_gamma  70.01430
_cell_volume       54.27407
_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
  Sc1 Sc 0.60255 0.73870 0.42653 1.00000
  Ni1 Ni 0.19872 0.11364 0.84063 1.00000
  H1 H 0.07568 0.82565 0.74002 1.00000
  H2 H 0.47112 0.71313 0.98331 1.00000
  H3 H 0.67443 0.18830 0.85541 1.00000
  H4 H 0.35760 0.28203 0.43796 1.00000
  H5 H 0.07368 0.57984 0.73917 1.00000
  H6 H 0.04622 0.05870 0.22696 1.00000
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