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HEAS Data Platform · Materials Science Database

U2Zn3Ni2

Alexandria ALEX

Alex-ID: agm009206558 · Space group: C2/m (#12)

Basic Information

Formula
U2Zn3Ni2
Alex-ID
agm009206558
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.13
ų
Cell a
4.3346
Å
Cell b
4.7040
Å
Cell c
6.8513
Å
α angle
94.76
°
β angle
108.43
°
γ angle
117.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Zn3Ni2
U
2.00 · 28.6%
Zn
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.0947
eV/atom
Corrected total energy
-38.6415
eV
Raw total energy
-38.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.8160
Total magnetisation
2.5375
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

Zn11Ni2 U UNi

Computed at

2024-03-17 18:32:43.032864

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: agm009206558).

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 agm009206558
data_agm009206558
_cell_length_a     4.33459
_cell_length_b     4.70402
_cell_length_c     6.85132
_cell_angle_alpha  94.76404
_cell_angle_beta   108.43354
_cell_angle_gamma  117.49127
_cell_volume       113.12834
_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 0.78144 0.13037 0.43241 1.00000
  U2 U 0.21856 0.86963 0.56759 1.00000
  Zn1 Zn 0.73968 0.40937 0.07018 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.26032 0.59063 0.92982 1.00000
  Ni1 Ni 0.61436 0.53578 0.69250 1.00000
  Ni2 Ni 0.38564 0.46422 0.30750 1.00000
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