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Ce(U3Sn)2

Alexandria ALEX

Alex-ID: agm012229344 · Space group: C2/m (#12)

Basic Information

Formula
Ce(U3Sn)2
Alex-ID
agm012229344
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.46
ų
Cell a
7.1281
Å
Cell b
7.1281
Å
Cell c
8.2111
Å
α angle
72.84
°
β angle
72.84
°
γ angle
31.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(U3Sn)2
Ce
1.00 · 11.1%
U
6.00 · 66.7%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.0566
eV/atom
Corrected total energy
-82.1780
eV
Raw total energy
-82.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.2023
Total magnetisation
0.7360
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

U CeSn2

Computed at

2024-07-13 18:23:33.946441

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: agm012229344).

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 agm012229344
data_agm012229344
_cell_length_a     7.12807
_cell_length_b     7.12807
_cell_length_c     8.21108
_cell_angle_alpha  72.83925
_cell_angle_beta   72.83925
_cell_angle_gamma  31.32355
_cell_volume       206.45606
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  U1 U 0.62727 0.62727 0.35105 1.00000
  U2 U 0.37273 0.37273 0.64895 1.00000
  U3 U 0.25244 0.25244 0.33876 1.00000
  U4 U 0.81178 0.81178 0.00998 1.00000
  U5 U 0.74756 0.74756 0.66124 1.00000
  U6 U 0.18822 0.18822 0.99002 1.00000
  Sn1 Sn 0.05717 0.05717 0.67728 1.00000
  Sn2 Sn 0.94283 0.94283 0.32272 1.00000
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