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U2SiNi6

Alexandria ALEX

Alex-ID: agm005752154 · Space group: P-3m1 (#164)

Basic Information

Formula
U2SiNi6
Alex-ID
agm005752154
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.57
ų
Cell a
5.1180
Å
Cell b
5.1187
Å
Cell c
5.5787
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2SiNi6
U
2.00 · 22.2%
Si
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.3421
eV/atom
Corrected total energy
-65.7819
eV
Raw total energy
-65.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.9119
Total magnetisation
2.4450
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

U2SiNi3 USiNi4 UNi5

Computed at

2023-07-12 22:33:27.814976

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: agm005752154).

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 agm005752154
data_agm005752154
_cell_length_a     5.11799
_cell_length_b     5.11874
_cell_length_c     5.57866
_cell_angle_alpha  90.01167
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99518
_cell_volume       126.57380
_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 0.66673 0.33345 0.18280 1.00000
  U2 U 0.33327 0.66655 0.81720 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82805 0.17164 0.67739 1.00000
  Ni2 Ni 0.82816 0.65633 0.67729 1.00000
  Ni3 Ni 0.34359 0.17164 0.67739 1.00000
  Ni4 Ni 0.17195 0.82836 0.32261 1.00000
  Ni5 Ni 0.17184 0.34367 0.32271 1.00000
  Ni6 Ni 0.65641 0.82836 0.32261 1.00000
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