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U3(FeSi2)2

Alexandria ALEX

Alex-ID: agm005656113 · Space group: C2/m (#12)

Basic Information

Formula
U3(FeSi2)2
Alex-ID
agm005656113
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.31
ų
Cell a
4.0200
Å
Cell b
5.5456
Å
Cell c
7.7811
Å
α angle
105.00
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(FeSi2)2
U
3.00 · 33.3%
Fe
2.00 · 22.2%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.3721
eV/atom
Corrected total energy
-75.8310
eV
Raw total energy
-75.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.8888
Total magnetisation
3.6298
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

UFeSi UFeSi2 USi

Computed at

2023-06-28 07:59:17.667221

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: agm005656113).

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 agm005656113
data_agm005656113
_cell_length_a     4.01996
_cell_length_b     5.54563
_cell_length_c     7.78107
_cell_angle_alpha  105.00172
_cell_angle_beta   90.00001
_cell_angle_gamma  111.25036
_cell_volume       155.30980
_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 0.67683 0.35366 0.65466 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.32317 0.64634 0.34534 1.00000
  Fe1 Fe 0.61344 0.22689 0.28466 1.00000
  Fe2 Fe 0.38656 0.77311 0.71534 1.00000
  Si1 Si 0.71822 0.43643 0.05751 1.00000
  Si2 Si 0.28178 0.56357 0.94249 1.00000
  Si3 Si 0.95854 0.91708 0.62476 1.00000
  Si4 Si 0.04146 0.08292 0.37524 1.00000
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