Y2Ni17H3
Alexandria ALEXAlex-ID: agm006300409 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Y2Ni17H3
Alex-ID
agm006300409
Elements
3
Sites
44
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
488.12
ų
Cell a
8.3732
Å
Cell b
8.3732
Å
Cell c
8.0392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y2Ni17H3
Y
4.00 · 9.1%
Ni
34.00 · 77.3%
H
6.00 · 13.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-251.8947
eV
Raw total energy
-251.8947
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
52.2708
Total magnetisation
10.0460
μB
Additional Information
Prototype ID
A2B3C17_0_spg194
Decomposition
Y2Ni17H3
Computed at
2024-10-13 02:03:27.634978
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: agm006300409).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006300409
data_agm006300409
_cell_length_a 8.37323
_cell_length_b 8.37323
_cell_length_c 8.03917
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 488.12109
_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 0.33333 0.66667 0.75000 1.00000
Y2 Y 0.66667 0.33333 0.25000 1.00000
Y3 Y 0.00000 0.00000 0.75000 1.00000
Y4 Y 0.00000 0.00000 0.25000 1.00000
Ni1 Ni 0.37468 0.04658 0.75000 1.00000
Ni2 Ni 0.62532 0.95342 0.25000 1.00000
Ni3 Ni 0.95342 0.32810 0.75000 1.00000
Ni4 Ni 0.04658 0.37468 0.25000 1.00000
Ni5 Ni 0.04658 0.67190 0.25000 1.00000
Ni6 Ni 0.95342 0.62532 0.75000 1.00000
Ni7 Ni 0.67190 0.62532 0.75000 1.00000
Ni8 Ni 0.32810 0.95342 0.25000 1.00000
Ni9 Ni 0.32810 0.37468 0.25000 1.00000
Ni10 Ni 0.67190 0.04658 0.75000 1.00000
Ni11 Ni 0.62532 0.67190 0.25000 1.00000
Ni12 Ni 0.37468 0.32810 0.75000 1.00000
Ni13 Ni 0.33333 0.66667 0.10241 1.00000
Ni14 Ni 0.66667 0.33333 0.89759 1.00000
Ni15 Ni 0.66667 0.33333 0.60241 1.00000
Ni16 Ni 0.33333 0.66667 0.39759 1.00000
Ni17 Ni 0.16689 0.33377 0.52212 1.00000
Ni18 Ni 0.83311 0.66623 0.47788 1.00000
Ni19 Ni 0.66623 0.83311 0.52212 1.00000
Ni20 Ni 0.83311 0.66623 0.02212 1.00000
Ni21 Ni 0.33377 0.16689 0.47788 1.00000
Ni22 Ni 0.16689 0.33377 0.97788 1.00000
Ni23 Ni 0.16689 0.83311 0.52212 1.00000
Ni24 Ni 0.33377 0.16689 0.02212 1.00000
Ni25 Ni 0.83311 0.16689 0.47788 1.00000
Ni26 Ni 0.66623 0.83311 0.97788 1.00000
Ni27 Ni 0.83311 0.16689 0.02212 1.00000
Ni28 Ni 0.16689 0.83311 0.97788 1.00000
Ni29 Ni 0.50000 0.00000 0.50000 1.00000
Ni30 Ni 0.00000 0.50000 0.50000 1.00000
Ni31 Ni 0.50000 0.00000 0.00000 1.00000
Ni32 Ni 0.50000 0.50000 0.50000 1.00000
Ni33 Ni 0.00000 0.50000 0.00000 1.00000
Ni34 Ni 0.50000 0.50000 0.00000 1.00000
H1 H 0.16502 0.33005 0.75000 1.00000
H2 H 0.83498 0.66995 0.25000 1.00000
H3 H 0.66995 0.83498 0.75000 1.00000
H4 H 0.33005 0.16502 0.25000 1.00000
H5 H 0.16502 0.83498 0.75000 1.00000
H6 H 0.83498 0.16502 0.25000 1.00000
