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ScU(NiH4)2

Alexandria ALEX

Alex-ID: agm007488471 · Space group: P-1 (#2)

Basic Information

Formula
ScU(NiH4)2
Alex-ID
agm007488471
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.76
ų
Cell a
4.2863
Å
Cell b
4.2768
Å
Cell c
6.2400
Å
α angle
95.59
°
β angle
107.54
°
γ angle
113.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU(NiH4)2
Sc
1.00 · 8.3%
U
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-59.0408
eV
Raw total energy
-59.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1225
Total magnetisation
2.5547
μB

Additional Information

Prototype ID

ABC2D8_413_spg12

Decomposition

U(NiH3)2 ScNiH3 ScH3 UH3

Computed at

2024-07-09 21:38:50.546052

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: agm007488471).

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 agm007488471
data_agm007488471
_cell_length_a     4.28631
_cell_length_b     4.27683
_cell_length_c     6.24000
_cell_angle_alpha  95.59128
_cell_angle_beta   107.54319
_cell_angle_gamma  113.62581
_cell_volume       96.75988
_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 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.51031 0.83448 0.31838 1.00000
  Ni2 Ni 0.48969 0.16552 0.68162 1.00000
  H1 H 0.08755 0.54477 0.18249 1.00000
  H2 H 0.65602 0.59937 0.20881 1.00000
  H3 H 0.91245 0.45523 0.81751 1.00000
  H4 H 0.64098 0.86847 0.59672 1.00000
  H5 H 0.35902 0.13153 0.40328 1.00000
  H6 H 0.35463 0.88480 0.82515 1.00000
  H7 H 0.64537 0.11520 0.17485 1.00000
  H8 H 0.34398 0.40063 0.79119 1.00000
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