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Y2NiH7

Alexandria ALEX

Alex-ID: agm006196823 · Space group: R-3m (#166)

Basic Information

Formula
Y2NiH7
Alex-ID
agm006196823
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.37
ų
Cell a
4.7195
Å
Cell b
4.7197
Å
Cell c
6.9006
Å
α angle
109.92
°
β angle
70.05
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiH7
Y
2.00 · 20.0%
H
7.00 · 70.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1558
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-46.0621
eV
Raw total energy
-46.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.1012
Total magnetisation
0.5244
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

YNiH4 YH3

Computed at

2023-11-24 23:15:27

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: agm006196823).

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 agm006196823
data_agm006196823
_cell_length_a     4.71947
_cell_length_b     4.71969
_cell_length_c     6.90058
_cell_angle_alpha  109.91798
_cell_angle_beta   70.04864
_cell_angle_gamma  119.99780
_cell_volume       122.36627
_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 0.36235 0.96691 0.82938 1.00000
  Y2 Y 0.58411 0.74465 0.16433 1.00000
  H1 H 0.09777 0.74576 0.13813 1.00000
  H2 H 0.84876 0.96577 0.85549 1.00000
  H3 H 0.36350 0.48053 0.85553 1.00000
  H4 H 0.09768 0.23110 0.13815 1.00000
  H5 H 0.47322 0.85541 0.49686 1.00000
  H6 H 0.58303 0.23102 0.13813 1.00000
  H7 H 0.84876 0.48050 0.85546 1.00000
  Ni1 Ni 0.97320 0.35575 0.99669 1.00000
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