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U2Ni13

Alexandria ALEX

Alex-ID: agm003286294 · Space group: R-3m (#166)

Basic Information

Formula
U2Ni13
Alex-ID
agm003286294
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.18
ų
Cell a
6.5514
Å
Cell b
6.5514
Å
Cell c
7.1647
Å
α angle
62.79
°
β angle
62.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ni13
U
2.00 · 13.3%
Ni
13.00 · 86.7%

Energy & Stability

Energy above hull
0.4548
eV/atom
Formation energy
0.2466
eV/atom
Corrected total energy
-94.0671
eV
Raw total energy
-94.0671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
11.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_33_spg166

Decomposition

UNi5 Ni

Computed at

2022-01-16 13:22:34.766619

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: agm003286294).

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 agm003286294
data_agm003286294
_cell_length_a     6.55136
_cell_length_b     6.55136
_cell_length_c     7.16471
_cell_angle_alpha  62.79365
_cell_angle_beta   62.79365
_cell_angle_gamma  59.99999
_cell_volume       226.17714
_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 0.24836 0.24836 0.25493 1.00000
  U2 U 0.75164 0.75164 0.74507 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.48282 0.85638 0.17799 1.00000
  Ni3 Ni 0.48282 0.48282 0.17799 1.00000
  Ni4 Ni 0.85638 0.48282 0.17799 1.00000
  Ni5 Ni 0.14362 0.51718 0.82201 1.00000
  Ni6 Ni 0.51718 0.14362 0.82201 1.00000
  Ni7 Ni 0.51718 0.51718 0.82201 1.00000
  Ni8 Ni 0.26022 0.88234 0.59722 1.00000
  Ni9 Ni 0.26022 0.26022 0.59722 1.00000
  Ni10 Ni 0.88234 0.26022 0.59722 1.00000
  Ni11 Ni 0.11766 0.73978 0.40278 1.00000
  Ni12 Ni 0.73978 0.11766 0.40278 1.00000
  Ni13 Ni 0.73978 0.73978 0.40278 1.00000
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