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Sc2(NiH3)3

Alexandria ALEX

Alex-ID: agm006193151 · Space group: P-1 (#2)

Basic Information

Formula
Sc2(NiH3)3
Alex-ID
agm006193151
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.12
ų
Cell a
8.9511
Å
Cell b
4.2002
Å
Cell c
5.5968
Å
α angle
93.38
°
β angle
35.76
°
γ angle
107.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2(NiH3)3
Sc
2.00 · 14.3%
Ni
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-63.0924
eV
Raw total energy
-63.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_558_spg12

Decomposition

Sc(NiH2)3 ScNiH4

Computed at

2024-02-02 10:24:10

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: agm006193151).

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 agm006193151
data_agm006193151
_cell_length_a     8.95109
_cell_length_b     4.20016
_cell_length_c     5.59679
_cell_angle_alpha  93.38455
_cell_angle_beta   35.76247
_cell_angle_gamma  107.80520
_cell_volume       110.11521
_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 0.31430 0.66167 0.93262 1.00000
  Sc2 Sc 0.68570 0.33833 0.06738 1.00000
  Ni1 Ni 0.28230 0.62296 0.45194 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.71770 0.37704 0.54806 1.00000
  H1 H 0.68507 0.62050 0.38645 1.00000
  H2 H 0.69376 0.07441 0.37419 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.30624 0.92559 0.62581 1.00000
  H5 H 0.92202 0.65184 0.48569 1.00000
  H6 H 0.07798 0.34816 0.51431 1.00000
  H7 H 0.31493 0.37950 0.61355 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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