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U3Sn7

Alexandria ALEX

Alex-ID: agm005269065 · Space group: Cmmm (#65)

Basic Information

Formula
U3Sn7
Alex-ID
agm005269065
Elements
2
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.18
ų
Cell a
12.3308
Å
Cell b
12.3308
Å
Cell c
4.6218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Sn7
U
3.00 · 30.0%
Sn
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-63.0970
eV
Raw total energy
-63.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.5166
Total magnetisation
-2.8662
μB

Additional Information

Prototype ID

A3B7_1_spg38

Decomposition

USn3 U2Sn

Computed at

2023-04-21 10:27:12.831698

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: agm005269065).

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 agm005269065
data_agm005269065
_cell_length_a     12.33081
_cell_length_b     12.33081
_cell_length_c     4.62181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.05802
_cell_volume       251.17525
_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 0.80930 0.19070 0.00000 1.00000
  U2 U 0.19070 0.80930 0.00000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.90167 0.09833 0.50000 1.00000
  Sn2 Sn 0.09833 0.90167 0.50000 1.00000
  Sn3 Sn 0.70600 0.29400 0.50000 1.00000
  Sn4 Sn 0.29400 0.70600 0.50000 1.00000
  Sn5 Sn 0.59726 0.40274 0.00000 1.00000
  Sn6 Sn 0.40274 0.59726 0.00000 1.00000
  Sn7 Sn 0.50000 0.50000 0.50000 1.00000
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