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HEAS Data Platform · Materials Science Database

U3Si3Ni8

Alexandria ALEX

Alex-ID: agm008657403 · Space group: C2/m (#12)

Basic Information

Formula
U3Si3Ni8
Alex-ID
agm008657403
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.55
ų
Cell a
7.5353
Å
Cell b
7.5353
Å
Cell c
8.3884
Å
α angle
55.39
°
β angle
55.39
°
γ angle
31.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Si3Ni8
U
3.00 · 21.4%
Si
3.00 · 21.4%
Ni
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4328
eV/atom
Corrected total energy
-102.4644
eV
Raw total energy
-102.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
18.2344
Total magnetisation
3.9041
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

U2SiNi3 USi3Ni5 U2(SiNi3)3

Computed at

2024-06-27 13:35:10.688821

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: agm008657403).

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 agm008657403
data_agm008657403
_cell_length_a     7.53526
_cell_length_b     7.53526
_cell_length_c     8.38840
_cell_angle_alpha  55.38872
_cell_angle_beta   55.38872
_cell_angle_gamma  31.25207
_cell_volume       199.54720
_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 0.29214 0.29214 0.68187 1.00000
  U2 U 0.70786 0.70786 0.31813 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.66457 0.66457 0.99360 1.00000
  Si3 Si 0.33543 0.33543 0.00640 1.00000
  Ni1 Ni 0.12150 0.12150 0.59908 1.00000
  Ni2 Ni 0.87850 0.87850 0.40092 1.00000
  Ni3 Ni 0.86573 0.86573 0.84518 1.00000
  Ni4 Ni 0.13427 0.13427 0.15482 1.00000
  Ni5 Ni 0.50360 0.50360 0.32780 1.00000
  Ni6 Ni 0.49640 0.49640 0.67220 1.00000
  Ni7 Ni 0.34950 0.34950 0.27151 1.00000
  Ni8 Ni 0.65050 0.65050 0.72849 1.00000
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