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UFe5Si2Ni5

Alexandria ALEX

Alex-ID: agm005287311 · Space group: P-1 (#2)

Basic Information

Formula
UFe5Si2Ni5
Alex-ID
agm005287311
Elements
4
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.18
ų
Cell a
4.8342
Å
Cell b
6.2407
Å
Cell c
6.2982
Å
α angle
84.01
°
β angle
112.51
°
γ angle
111.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFe5Si2Ni5
U
1.00 · 7.7%
Fe
5.00 · 38.5%
Si
2.00 · 15.4%
Ni
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.1221
eV/atom
Corrected total energy
-94.9548
eV
Raw total energy
-94.9548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
16.7608
Total magnetisation
11.2167
μB

Additional Information

Prototype ID

AB2C5D5_3_spg2

Decomposition

U2Si3Ni14 U2Fe3Si Fe3Si UNi5

Computed at

2023-05-06 14:42:54.117111

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: agm005287311).

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 agm005287311
data_agm005287311
_cell_length_a     4.83420
_cell_length_b     6.24066
_cell_length_c     6.29823
_cell_angle_alpha  84.00896
_cell_angle_beta   112.50753
_cell_angle_gamma  111.50212
_cell_volume       163.17618
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71948 0.22518 0.22228 1.00000
  Fe2 Fe 0.28052 0.77482 0.77772 1.00000
  Fe3 Fe 0.50206 0.77578 0.22192 1.00000
  Fe4 Fe 0.49794 0.22422 0.77808 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.99270 0.35092 0.64646 1.00000
  Si2 Si 0.00730 0.64908 0.35354 1.00000
  Ni1 Ni 0.67092 0.65655 0.65904 1.00000
  Ni2 Ni 0.32908 0.34345 0.34096 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
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