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HEAS Data Platform · Materials Science Database

U2Zn2Ni15

Alexandria ALEX

Alex-ID: agm005548862 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U2Zn2Ni15
Alex-ID
agm005548862
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.76
ų
Cell a
6.2654
Å
Cell b
6.2654
Å
Cell c
6.2654
Å
α angle
82.24
°
β angle
82.24
°
γ angle
82.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Zn2Ni15
U
2.00 · 10.5%
Zn
2.00 · 10.5%
Ni
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.1621
eV/atom
Corrected total energy
-114.9718
eV
Raw total energy
-114.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
25.8326
Total magnetisation
0.5277
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

UNi5 ZnNi Ni

Computed at

2023-06-02 06:28:55.966483

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: agm005548862).

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 agm005548862
data_agm005548862
_cell_length_a     6.26543
_cell_length_b     6.26543
_cell_length_c     6.26543
_cell_angle_alpha  82.24295
_cell_angle_beta   82.24294
_cell_angle_gamma  82.24294
_cell_volume       239.75879
_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 0.34760 0.34760 0.34760 1.00000
  U2 U 0.65240 0.65240 0.65240 1.00000
  Zn1 Zn 0.09910 0.09910 0.09910 1.00000
  Zn2 Zn 0.90090 0.90090 0.90090 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.69142 0.30858 1.00000
  Ni5 Ni 0.69142 0.30858 0.00000 1.00000
  Ni6 Ni 0.30858 1.00000 0.69142 1.00000
  Ni7 Ni 0.30858 0.69142 1.00000 1.00000
  Ni8 Ni 0.69142 0.00000 0.30858 1.00000
  Ni9 Ni 0.00000 0.30858 0.69142 1.00000
  Ni10 Ni 0.15872 0.65213 0.65213 1.00000
  Ni11 Ni 0.65213 0.65213 0.15872 1.00000
  Ni12 Ni 0.65213 0.15872 0.65213 1.00000
  Ni13 Ni 0.84128 0.34787 0.34787 1.00000
  Ni14 Ni 0.34787 0.34787 0.84128 1.00000
  Ni15 Ni 0.34787 0.84128 0.34787 1.00000
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