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K3U(SnTe3)2

Alexandria ALEX

Alex-ID: agm034340058 · Space group: C2/m (#12)

Basic Information

Formula
K3U(SnTe3)2
Alex-ID
agm034340058
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.26
ų
Cell a
10.6665
Å
Cell b
10.6665
Å
Cell c
9.8706
Å
α angle
74.25
°
β angle
105.75
°
γ angle
155.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3U(SnTe3)2
K
3.00 · 25.0%
U
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-49.9076
eV
Raw total energy
-49.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.6033
Total magnetisation
1.2790
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

K3U(SnTe3)2

Computed at

2025-02-27 10:01:11

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: agm034340058).

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 agm034340058
data_agm034340058
_cell_length_a     10.66653
_cell_length_b     10.66653
_cell_length_c     9.87063
_cell_angle_alpha  74.24604
_cell_angle_beta   105.75396
_cell_angle_gamma  155.44833
_cell_volume       448.25826
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.82774 0.17226 0.16538 1.00000
  K3 K 0.17226 0.82774 0.83462 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.82899 0.17101 0.65343 1.00000
  Sn2 Sn 0.17101 0.82899 0.34657 1.00000
  Te1 Te 0.35206 0.64794 0.90611 1.00000
  Te2 Te 0.67372 0.32628 0.56325 1.00000
  Te3 Te 0.64794 0.35206 0.09389 1.00000
  Te4 Te 0.00609 0.99391 0.21302 1.00000
  Te5 Te 0.99391 0.00609 0.78698 1.00000
  Te6 Te 0.32628 0.67372 0.43675 1.00000
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