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U2(Si2Ni)3

Alexandria ALEX

Alex-ID: agm005267424 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
U2(Si2Ni)3
Alex-ID
agm005267424
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
168.67
ų
Cell a
10.7295
Å
Cell b
10.7295
Å
Cell c
3.9937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(Si2Ni)3
U
2.00 · 18.2%
Si
6.00 · 54.5%
Ni
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-78.0436
eV
Raw total energy
-78.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.7628
Total magnetisation
4.2050
μB

Additional Information

Prototype ID

A2B3C6_204_spg65

Decomposition

U2(Si2Ni)3

Computed at

2023-04-21 11:27:32.484458

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: agm005267424).

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 agm005267424
data_agm005267424
_cell_length_a     10.72947
_cell_length_b     10.72947
_cell_length_c     3.99370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.47748
_cell_volume       168.67102
_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 0.82933 0.17067 0.00000 1.00000
  U2 U 0.17067 0.82933 0.00000 1.00000
  Si1 Si 0.93946 0.06054 0.50000 1.00000
  Si2 Si 0.06054 0.93946 0.50000 1.00000
  Si3 Si 0.56065 0.43935 0.00000 1.00000
  Si4 Si 0.43935 0.56065 0.00000 1.00000
  Si5 Si 0.72078 0.27922 0.50000 1.00000
  Si6 Si 0.27922 0.72078 0.50000 1.00000
  Ni1 Ni 0.61408 0.38592 0.50000 1.00000
  Ni2 Ni 0.38592 0.61408 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
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