U11Ni16
Alexandria ALEXAlex-ID: agm005257693 · Space group: R-3 (#148)
Basic Information
Formula
U11Ni16
Alex-ID
agm005257693
Elements
2
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
815.18
ų
Cell a
9.6291
Å
Cell b
9.6291
Å
Cell c
9.6291
Å
α angle
75.00
°
β angle
75.00
°
γ angle
75.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U11Ni16
U
22.00 · 40.7%
Ni
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0123
eV/atom
Formation energy
-0.2478
eV/atom
Corrected total energy
-446.8068
eV
Raw total energy
-446.8068
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
80.0683
Total magnetisation
15.6143
μB
Additional Information
Prototype ID
A11B16_1_spg148
Decomposition
UNi UNi5
Computed at
2023-03-27 11:37:58.125548
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: agm005257693).
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 agm005257693
data_agm005257693
_cell_length_a 9.62915
_cell_length_b 9.62915
_cell_length_c 9.62915
_cell_angle_alpha 74.99659
_cell_angle_beta 74.99659
_cell_angle_gamma 74.99659
_cell_volume 815.18195
_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
U1 U 0.88418 0.41413 0.57698 1.00000
U2 U 0.58587 0.42302 0.11582 1.00000
U3 U 0.42830 0.42830 0.42830 1.00000
U4 U 0.41240 0.94740 0.12544 1.00000
U5 U 0.57170 0.57170 0.57170 1.00000
U6 U 0.58760 0.05260 0.87456 1.00000
U7 U 0.72164 0.14684 0.05565 1.00000
U8 U 0.42302 0.11582 0.58587 1.00000
U9 U 0.94740 0.12544 0.41240 1.00000
U10 U 0.87456 0.58760 0.05260 1.00000
U11 U 0.19397 0.19397 0.19397 1.00000
U12 U 0.41413 0.57698 0.88418 1.00000
U13 U 0.12544 0.41240 0.94740 1.00000
U14 U 0.14684 0.05565 0.72164 1.00000
U15 U 0.11582 0.58587 0.42302 1.00000
U16 U 0.05260 0.87456 0.58760 1.00000
U17 U 0.57698 0.88418 0.41413 1.00000
U18 U 0.80603 0.80603 0.80603 1.00000
U19 U 0.85316 0.94435 0.27836 1.00000
U20 U 0.05565 0.72164 0.14684 1.00000
U21 U 0.27836 0.85316 0.94435 1.00000
U22 U 0.94435 0.27836 0.85316 1.00000
Ni1 Ni 0.84603 0.11272 0.72014 1.00000
Ni2 Ni 0.99225 0.57405 0.72767 1.00000
Ni3 Ni 0.64872 0.33435 0.81329 1.00000
Ni4 Ni 0.18671 0.35128 0.66565 1.00000
Ni5 Ni 0.55871 0.81758 0.72517 1.00000
Ni6 Ni 0.88728 0.27986 0.15397 1.00000
Ni7 Ni 0.72517 0.55871 0.81758 1.00000
Ni8 Ni 0.81329 0.64872 0.33435 1.00000
Ni9 Ni 0.74337 0.41448 0.34809 1.00000
Ni10 Ni 0.66565 0.18671 0.35128 1.00000
Ni11 Ni 0.41448 0.34809 0.74337 1.00000
Ni12 Ni 0.42595 0.27233 0.00775 1.00000
Ni13 Ni 0.72014 0.84603 0.11272 1.00000
Ni14 Ni 0.06188 0.06188 0.06188 1.00000
Ni15 Ni 0.72767 0.99225 0.57405 1.00000
Ni16 Ni 0.27233 0.00775 0.42595 1.00000
Ni17 Ni 0.00775 0.42595 0.27233 1.00000
Ni18 Ni 0.93812 0.93812 0.93812 1.00000
Ni19 Ni 0.57405 0.72767 0.99225 1.00000
Ni20 Ni 0.33435 0.81329 0.64872 1.00000
Ni21 Ni 0.81758 0.72517 0.55871 1.00000
Ni22 Ni 0.44129 0.18242 0.27483 1.00000
Ni23 Ni 0.35128 0.66565 0.18671 1.00000
Ni24 Ni 0.18242 0.27483 0.44129 1.00000
Ni25 Ni 0.34809 0.74337 0.41448 1.00000
Ni26 Ni 0.58552 0.65191 0.25663 1.00000
Ni27 Ni 0.27483 0.44129 0.18242 1.00000
Ni28 Ni 0.25663 0.58552 0.65191 1.00000
Ni29 Ni 0.11272 0.72014 0.84603 1.00000
Ni30 Ni 0.15397 0.88728 0.27986 1.00000
Ni31 Ni 0.65191 0.25663 0.58552 1.00000
Ni32 Ni 0.27986 0.15397 0.88728 1.00000
