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U2SnSe6

Alexandria ALEX

Alex-ID: agm097948659 · Space group: Cm (#8)

Basic Information

Formula
U2SnSe6
Alex-ID
agm097948659
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
298.25
ų
Cell a
5.5103
Å
Cell b
5.5625
Å
Cell c
10.1108
Å
α angle
90.13
°
β angle
105.76
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2SnSe6
U
2.00 · 22.2%
Sn
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.7613
eV/atom
Corrected total energy
-54.3748
eV
Raw total energy
-54.3748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.2226
Total magnetisation
2.2919
μB

Additional Information

Prototype ID

AB2C6_94_spg6

Decomposition

U(SnSe2)2 USe3 USe2

Computed at

2025-04-07 07:06:09

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: agm097948659).

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 agm097948659
data_agm097948659
_cell_length_a     5.51025
_cell_length_b     5.56247
_cell_length_c     10.11082
_cell_angle_alpha  90.13074
_cell_angle_beta   105.75898
_cell_angle_gamma  90.00533
_cell_volume       298.25337
_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 0.22006 0.77818 0.91389 1.00000
  U2 U 0.05799 0.27705 0.58636 1.00000
  Sn1 Sn 0.40100 0.27460 0.27241 1.00000
  Se1 Se 0.71996 0.77898 0.91371 1.00000
  Se2 Se 0.54717 0.27120 0.56482 1.00000
  Se3 Se 0.91996 0.28742 0.31036 1.00000
  Se4 Se 0.07486 0.77683 0.62248 1.00000
  Se5 Se 0.35744 0.77766 0.18889 1.00000
  Se6 Se 0.20156 0.27808 0.87707 1.00000
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