Navigation

HEAS Data Platform · Materials Science Database

Rb2U(SnTe3)2

Alexandria ALEX

Alex-ID: agm034283602 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2U(SnTe3)2
Alex-ID
agm034283602
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.33
ų
Cell a
7.8558
Å
Cell b
7.9235
Å
Cell c
9.0039
Å
α angle
72.00
°
β angle
81.02
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U(SnTe3)2
Rb
2.00 · 18.2%
U
1.00 · 9.1%
Sn
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.6236
eV/atom
Corrected total energy
-46.9386
eV
Raw total energy
-46.9386
eV

Electronic Structure

Indirect band gap
0.2524
eV
Direct band gap
0.2532
eV
DOS at Fermi level
0.7973
Total magnetisation
-0.0624
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Te5 Rb3U(SnTe3)2 UTe3 SnTe

Computed at

2025-04-01 18:41:20

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: agm034283602).

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 agm034283602
data_agm034283602
_cell_length_a     7.85578
_cell_length_b     7.92350
_cell_length_c     9.00395
_cell_angle_alpha  71.99569
_cell_angle_beta   81.02487
_cell_angle_gamma  59.72855
_cell_volume       460.33186
_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 0.34582 0.82696 0.00002 1.00000
  Rb2 Rb 0.65418 0.17304 0.99998 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.34255 0.32880 0.49993 1.00000
  Sn2 Sn 0.65745 0.67120 0.50007 1.00000
  Te1 Te 0.00001 0.24307 0.68914 1.00000
  Te2 Te 0.30980 0.61909 0.69402 1.00000
  Te3 Te 0.99999 0.75693 0.31086 1.00000
  Te4 Te 0.68986 0.92912 0.69402 1.00000
  Te5 Te 0.69020 0.38091 0.30598 1.00000
  Te6 Te 0.31014 0.07088 0.30598 1.00000
Get direct link