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YNb(NiH4)2

Alexandria ALEX

Alex-ID: agm007187923 · Space group: P-1 (#2)

Basic Information

Formula
YNb(NiH4)2
Alex-ID
agm007187923
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.80
ų
Cell a
5.2456
Å
Cell b
4.1325
Å
Cell c
5.9238
Å
α angle
73.12
°
β angle
59.29
°
γ angle
66.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNb(NiH4)2
Y
1.00 · 8.3%
Nb
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.2795
eV/atom
Corrected total energy
-57.3725
eV
Raw total energy
-57.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1772
eV
DOS at Fermi level
3.0114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Y(NiH3)2 NbH2

Computed at

2025-05-28 05:27:22

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: agm007187923).

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 agm007187923
data_agm007187923
_cell_length_a     5.24563
_cell_length_b     4.13246
_cell_length_c     5.92378
_cell_angle_alpha  73.11812
_cell_angle_beta   59.29172
_cell_angle_gamma  66.74918
_cell_volume       100.79612
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.64609 0.69893 0.93678 1.00000
  Ni2 Ni 0.35391 0.30107 0.06322 1.00000
  H1 H 0.76398 0.91887 0.38383 1.00000
  H2 H 0.41381 0.06874 0.84415 1.00000
  H3 H 0.23602 0.08113 0.61617 1.00000
  H4 H 0.99053 0.71774 0.78541 1.00000
  H5 H 0.00947 0.28226 0.21459 1.00000
  H6 H 0.71836 0.35208 0.82266 1.00000
  H7 H 0.28164 0.64792 0.17734 1.00000
  H8 H 0.58619 0.93126 0.15585 1.00000
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