Y3Ni22
Alexandria ALEXAlex-ID: agm007760004 · Space group: I4_1/amd (#141)
Basic Information
Formula
Y3Ni22
Alex-ID
agm007760004
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
642.92
ų
Cell a
11.3381
Å
Cell b
11.3381
Å
Cell c
11.3381
Å
α angle
138.11
°
β angle
138.11
°
γ angle
60.74
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3Ni22
Y
6.00 · 12.0%
Ni
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0088
eV/atom
Formation energy
-0.2147
eV/atom
Corrected total energy
-304.0043
eV
Raw total energy
-304.0043
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
73.5977
Total magnetisation
17.2198
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
YNi5 Ni
Computed at
2025-03-29 18:40:24
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: agm007760004).
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 agm007760004
data_agm007760004
_cell_length_a 11.33807
_cell_length_b 11.33807
_cell_length_c 11.33807
_cell_angle_alpha 138.10500
_cell_angle_beta 138.10500
_cell_angle_gamma 60.74222
_cell_volume 642.91543
_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 0.87844 0.87844 0.00000 1.00000
Y2 Y 0.62844 0.12844 0.50000 1.00000
Y3 Y 0.87156 0.37156 0.50000 1.00000
Y4 Y 0.12156 0.12156 0.00000 1.00000
Y5 Y 0.25000 0.75000 0.50000 1.00000
Y6 Y 0.50000 0.50000 0.00000 1.00000
Ni1 Ni 0.95433 0.43300 0.01333 1.00000
Ni2 Ni 0.95433 0.94100 0.52133 1.00000
Ni3 Ni 0.18300 0.20433 0.51333 1.00000
Ni4 Ni 0.18300 0.66967 0.97867 1.00000
Ni5 Ni 0.41967 0.43300 0.47867 1.00000
Ni6 Ni 0.41967 0.94100 0.98667 1.00000
Ni7 Ni 0.69100 0.20433 0.02133 1.00000
Ni8 Ni 0.69100 0.66967 0.48667 1.00000
Ni9 Ni 0.79567 0.81700 0.48667 1.00000
Ni10 Ni 0.79567 0.30900 0.97867 1.00000
Ni11 Ni 0.56700 0.04567 0.98667 1.00000
Ni12 Ni 0.56700 0.58033 0.52133 1.00000
Ni13 Ni 0.33033 0.81700 0.02133 1.00000
Ni14 Ni 0.33033 0.30900 0.51333 1.00000
Ni15 Ni 0.05900 0.04567 0.47867 1.00000
Ni16 Ni 0.05900 0.58033 0.01333 1.00000
Ni17 Ni 0.22195 0.00008 0.22187 1.00000
Ni18 Ni 0.75008 0.47195 0.72187 1.00000
Ni19 Ni 0.75008 0.02821 0.27813 1.00000
Ni20 Ni 0.77821 0.00008 0.77813 1.00000
Ni21 Ni 0.52805 0.24992 0.27813 1.00000
Ni22 Ni 0.99992 0.77805 0.77813 1.00000
Ni23 Ni 0.99992 0.22179 0.22187 1.00000
Ni24 Ni 0.97179 0.24992 0.72187 1.00000
Ni25 Ni 0.88694 0.74032 0.14662 1.00000
Ni26 Ni 0.49032 0.13694 0.64662 1.00000
Ni27 Ni 0.49032 0.84370 0.35338 1.00000
Ni28 Ni 0.59370 0.74032 0.85338 1.00000
Ni29 Ni 0.86306 0.50968 0.35338 1.00000
Ni30 Ni 0.25968 0.11306 0.85338 1.00000
Ni31 Ni 0.25968 0.40630 0.14662 1.00000
Ni32 Ni 0.15630 0.50968 0.64662 1.00000
Ni33 Ni 0.54254 0.88842 0.65412 1.00000
Ni34 Ni 0.63842 0.79254 0.15412 1.00000
Ni35 Ni 0.63842 0.48430 0.84588 1.00000
Ni36 Ni 0.23430 0.88842 0.34588 1.00000
Ni37 Ni 0.20746 0.36158 0.84588 1.00000
Ni38 Ni 0.11158 0.45746 0.34588 1.00000
Ni39 Ni 0.11158 0.76570 0.65412 1.00000
Ni40 Ni 0.51570 0.36158 0.15412 1.00000
Ni41 Ni 0.87500 0.62500 0.25000 1.00000
Ni42 Ni 0.37500 0.12500 0.75000 1.00000
Ni43 Ni 0.37500 0.62500 0.25000 1.00000
Ni44 Ni 0.37500 0.62500 0.75000 1.00000
