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U2FeSi2

Alexandria ALEX

Alex-ID: agm002188643 · Space group: C2/m (#12)

Basic Information

Formula
U2FeSi2
Alex-ID
agm002188643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.59
ų
Cell a
3.8958
Å
Cell b
5.4119
Å
Cell c
8.7215
Å
α angle
94.61
°
β angle
77.09
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2FeSi2
Si
4.00 · 40.0%
U
4.00 · 40.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.4067
eV/atom
Corrected total energy
-87.8369
eV
Raw total energy
-87.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
15.6508
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2_979_spg8

Decomposition

UFeSi USi

Computed at

2023-03-26 19:47:17.218888

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: agm002188643).

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 agm002188643
data_agm002188643
_cell_length_a     3.89583
_cell_length_b     5.41193
_cell_length_c     8.72147
_cell_angle_alpha  94.60649
_cell_angle_beta   77.08867
_cell_angle_gamma  68.90158
_cell_volume       164.58566
_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
  Si1 Si 0.49216 0.89416 0.12152 1.00000
  Si2 Si 0.64848 0.26313 0.44007 1.00000
  Si3 Si 0.50784 0.10584 0.87848 1.00000
  Si4 Si 0.35152 0.73687 0.55993 1.00000
  U1 U 0.22358 0.67212 0.88069 1.00000
  U2 U 0.94920 0.38583 0.71607 1.00000
  U3 U 0.77642 0.32788 0.11931 1.00000
  U4 U 0.05080 0.61417 0.28393 1.00000
  Fe1 Fe 0.27823 0.04954 0.39414 1.00000
  Fe2 Fe 0.72177 0.95046 0.60586 1.00000
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