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HEAS Data Platform · Materials Science Database

U2Si2Ni

Alexandria ALEX

Alex-ID: agm005881002 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U2Si2Ni
Alex-ID
agm005881002
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.88
ų
Cell a
3.8687
Å
Cell b
5.5708
Å
Cell c
9.1417
Å
α angle
109.33
°
β angle
90.00
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Si2Ni
U
4.00 · 40.0%
Si
4.00 · 40.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4826
eV/atom
Corrected total energy
-83.2385
eV
Raw total energy
-83.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
14.1954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2078_spg12

Decomposition

U2Si2Ni

Computed at

2023-08-04 10:18:18.909339

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: agm005881002).

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 agm005881002
data_agm005881002
_cell_length_a     3.86873
_cell_length_b     5.57081
_cell_length_c     9.14173
_cell_angle_alpha  109.32600
_cell_angle_beta   90.00000
_cell_angle_gamma  110.31810
_cell_volume       172.87602
_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 0.99040 0.98079 0.63171 1.00000
  U2 U 0.20787 0.41574 0.07021 1.00000
  U3 U 0.00960 0.01921 0.36829 1.00000
  U4 U 0.79213 0.58426 0.92979 1.00000
  Si1 Si 0.32016 0.64033 0.41683 1.00000
  Si2 Si 0.49542 0.99083 0.12745 1.00000
  Si3 Si 0.67984 0.35967 0.58317 1.00000
  Si4 Si 0.50458 0.00917 0.87255 1.00000
  Ni1 Ni 0.70280 0.40561 0.32608 1.00000
  Ni2 Ni 0.29720 0.59439 0.67392 1.00000
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