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U3Fe2Si7

Alexandria ALEX

Alex-ID: agm101856495 · Space group: R-3m (#166)

Basic Information

Formula
U3Fe2Si7
Alex-ID
agm101856495
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.49
ų
Cell a
8.7425
Å
Cell b
8.7425
Å
Cell c
8.7425
Å
α angle
33.42
°
β angle
33.42
°
γ angle
33.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Fe2Si7
U
3.00 · 25.0%
Fe
2.00 · 16.7%
Si
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-92.6279
eV
Raw total energy
-92.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6649
Total magnetisation
2.1285
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

UFeSi2 USi3

Computed at

2025-05-17 12:57:30

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: agm101856495).

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 agm101856495
data_agm101856495
_cell_length_a     8.74252
_cell_length_b     8.74252
_cell_length_c     8.74252
_cell_angle_alpha  33.41780
_cell_angle_beta   33.41780
_cell_angle_gamma  33.41780
_cell_volume       180.48714
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.35031 0.35031 0.35031 1.00000
  U3 U 0.64969 0.64969 0.64969 1.00000
  Fe1 Fe 0.16559 0.16559 0.16559 1.00000
  Fe2 Fe 0.83441 0.83441 0.83441 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.92053 0.92053 0.42825 1.00000
  Si3 Si 0.42825 0.92053 0.92053 1.00000
  Si4 Si 0.92053 0.42825 0.92053 1.00000
  Si5 Si 0.07947 0.07947 0.57175 1.00000
  Si6 Si 0.07947 0.57175 0.07947 1.00000
  Si7 Si 0.57175 0.07947 0.07947 1.00000
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