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U3Fe9Si5

Alexandria ALEX

Alex-ID: agm009409294 · Space group: P-62m (#189)

Basic Information

Formula
U3Fe9Si5
Alex-ID
agm009409294
Elements
3
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
223.97
ų
Cell a
9.1976
Å
Cell b
9.1976
Å
Cell c
3.0570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Fe9Si5
U
3.00 · 17.6%
Fe
9.00 · 52.9%
Si
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-142.6275
eV
Raw total energy
-142.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5118
Total magnetisation
0.8310
μB

Additional Information

Prototype ID

A3B5C9_19_spg189

Decomposition

UFe5Si3 UFe2Si

Computed at

2024-05-15 15:22:59.692528

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: agm009409294).

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 agm009409294
data_agm009409294
_cell_length_a     9.19761
_cell_length_b     9.19761
_cell_length_c     3.05704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.96591
_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 0.38282 0.00000 0.50000 1.00000
  U2 U 0.00000 0.38282 0.50000 1.00000
  U3 U 0.61718 0.61718 0.50000 1.00000
  Fe1 Fe 0.82744 0.53124 0.00000 1.00000
  Fe2 Fe 0.46876 0.29620 0.00000 1.00000
  Fe3 Fe 0.70380 0.17256 0.00000 1.00000
  Fe4 Fe 0.29620 0.46876 0.00000 1.00000
  Fe5 Fe 0.17256 0.70380 0.00000 1.00000
  Fe6 Fe 0.53124 0.82744 0.00000 1.00000
  Fe7 Fe 0.16055 0.00000 0.00000 1.00000
  Fe8 Fe 0.00000 0.16055 0.00000 1.00000
  Fe9 Fe 0.83945 0.83945 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.50000 1.00000
  Si3 Si 0.76194 0.00000 0.50000 1.00000
  Si4 Si 0.00000 0.76194 0.50000 1.00000
  Si5 Si 0.23806 0.23806 0.50000 1.00000
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