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ScNi5H7

Alexandria ALEX

Alex-ID: agm006580784 · Space group: P1 (#1)

Basic Information

Formula
ScNi5H7
Alex-ID
agm006580784
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.33
ų
Cell a
4.6876
Å
Cell b
4.7403
Å
Cell c
4.7860
Å
α angle
60.25
°
β angle
90.04
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNi5H7
Sc
1.00 · 7.7%
Ni
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.2530
eV/atom
Corrected total energy
-61.2178
eV
Raw total energy
-61.2178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
5.8707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_185_spg1

Decomposition

ScNiH3 NiH

Computed at

2024-02-29 12:04:17.080760

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: agm006580784).

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 agm006580784
data_agm006580784
_cell_length_a     4.68764
_cell_length_b     4.74029
_cell_length_c     4.78604
_cell_angle_alpha  60.24579
_cell_angle_beta   90.03909
_cell_angle_gamma  89.89723
_cell_volume       92.32841
_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 0.95806 0.16421 0.98997 1.00000
  Ni1 Ni 0.92900 0.49978 0.32292 1.00000
  Ni2 Ni 0.46965 0.48931 0.65272 1.00000
  Ni3 Ni 0.92917 0.83070 0.65269 1.00000
  Ni4 Ni 0.47094 0.15196 0.33405 1.00000
  Ni5 Ni 0.46920 0.81929 0.98990 1.00000
  H1 H 0.11859 0.74209 0.98824 1.00000
  H2 H 0.66881 0.49276 0.05897 1.00000
  H3 H 0.12312 0.57662 0.57561 1.00000
  H4 H 0.12097 0.16384 0.40826 1.00000
  H5 H 0.39636 0.15723 0.99551 1.00000
  H6 H 0.66164 0.11936 0.65356 1.00000
  H7 H 0.68449 0.79286 0.37759 1.00000
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