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U2Fe4Sn3

Alexandria ALEX

Alex-ID: agm003341982 · Space group: C2/m (#12)

Basic Information

Formula
U2Fe4Sn3
Alex-ID
agm003341982
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.31
ų
Cell a
3.2612
Å
Cell b
4.8391
Å
Cell c
11.2924
Å
α angle
97.16
°
β angle
90.00
°
γ angle
109.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Fe4Sn3
U
2.00 · 22.2%
Fe
4.00 · 44.4%
Sn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.0483
eV/atom
Corrected total energy
-68.8706
eV
Raw total energy
-68.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
6.6686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_316_spg12

Decomposition

U2Fe3Sn2 FeSn

Computed at

2022-01-27 03:58:52.607291

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: agm003341982).

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 agm003341982
data_agm003341982
_cell_length_a     3.26120
_cell_length_b     4.83908
_cell_length_c     11.29244
_cell_angle_alpha  97.15787
_cell_angle_beta   90.00000
_cell_angle_gamma  109.69209
_cell_volume       166.31026
_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 0.32056 0.64112 0.22146 1.00000
  U2 U 0.67944 0.35888 0.77854 1.00000
  Fe1 Fe 0.73067 0.46134 0.08359 1.00000
  Fe2 Fe 0.09958 0.19917 0.62573 1.00000
  Fe3 Fe 0.90042 0.80083 0.37427 1.00000
  Fe4 Fe 0.26933 0.53866 0.91641 1.00000
  Sn1 Sn 0.37265 0.74529 0.58613 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.62735 0.25471 0.41387 1.00000
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