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U3Zn8Ni3

Alexandria ALEX

Alex-ID: agm008480293 · Space group: C2/m (#12)

Basic Information

Formula
U3Zn8Ni3
Alex-ID
agm008480293
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.78
ų
Cell a
7.5577
Å
Cell b
7.5577
Å
Cell c
9.4188
Å
α angle
52.64
°
β angle
52.64
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Zn8Ni3
U
3.00 · 21.4%
Zn
8.00 · 57.1%
Ni
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-61.9518
eV
Raw total energy
-61.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.2837
Total magnetisation
6.6732
μB

Additional Information

Prototype ID

A3B3C8_52_spg12

Decomposition

Zn11Ni2 U UNi

Computed at

2024-06-24 11:40:14.788868

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: agm008480293).

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 agm008480293
data_agm008480293
_cell_length_a     7.55767
_cell_length_b     7.55767
_cell_length_c     9.41883
_cell_angle_alpha  52.63689
_cell_angle_beta   52.63689
_cell_angle_gamma  33.33870
_cell_volume       228.77708
_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 0.74471 0.74471 0.25525 1.00000
  U2 U 0.25529 0.25529 0.74475 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.86589 0.86589 0.83642 1.00000
  Zn2 Zn 0.13411 0.13411 0.16358 1.00000
  Zn3 Zn 0.14651 0.14651 0.56092 1.00000
  Zn4 Zn 0.85349 0.85349 0.43908 1.00000
  Zn5 Zn 0.49059 0.49059 0.36448 1.00000
  Zn6 Zn 0.50941 0.50941 0.63552 1.00000
  Zn7 Zn 0.63313 0.63313 0.01806 1.00000
  Zn8 Zn 0.36687 0.36687 0.98194 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.36793 0.36793 0.25812 1.00000
  Ni3 Ni 0.63207 0.63207 0.74188 1.00000
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