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Rb3U(SnTe3)2

Alexandria ALEX

Alex-ID: agm043776261 · Space group: C2/m (#12)

Basic Information

Formula
Rb3U(SnTe3)2
Alex-ID
agm043776261
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.17
ų
Cell a
10.9260
Å
Cell b
10.9260
Å
Cell c
10.1450
Å
α angle
72.89
°
β angle
107.11
°
γ angle
155.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3U(SnTe3)2
Rb
3.00 · 25.0%
U
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.6974
eV/atom
Corrected total energy
-49.4150
eV
Raw total energy
-49.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
9.3774
Total magnetisation
1.2426
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

Rb3U(SnTe3)2

Computed at

2025-01-16 02:05:56

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: agm043776261).

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 agm043776261
data_agm043776261
_cell_length_a     10.92595
_cell_length_b     10.92595
_cell_length_c     10.14503
_cell_angle_alpha  72.88720
_cell_angle_beta   107.11280
_cell_angle_gamma  155.81426
_cell_volume       473.17376
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.82705 0.17295 0.16556 1.00000
  Rb3 Rb 0.17295 0.82705 0.83444 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.82931 0.17069 0.65374 1.00000
  Sn2 Sn 0.17069 0.82931 0.34626 1.00000
  Te1 Te 0.35480 0.64520 0.90251 1.00000
  Te2 Te 0.67632 0.32368 0.55759 1.00000
  Te3 Te 0.64520 0.35480 0.09749 1.00000
  Te4 Te 0.00719 0.99281 0.20690 1.00000
  Te5 Te 0.99281 0.00719 0.79310 1.00000
  Te6 Te 0.32368 0.67632 0.44241 1.00000
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