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Rb2CuSnTe4

Alexandria ALEX

Alex-ID: agm004769042 · Space group: Fddd (#70)

Basic Information

Formula
Rb2CuSnTe4
Alex-ID
agm004769042
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
613.96
ų
Cell a
7.0702
Å
Cell b
7.7234
Å
Cell c
13.1308
Å
α angle
82.92
°
β angle
74.38
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuSnTe4
Rb
4.00 · 25.0%
Cu
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.4699
eV/atom
Corrected total energy
-52.8471
eV
Raw total energy
-52.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
11.4935
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Rb2SnTe3 Cu3SnTe4 Rb4SnTe4 Rb2Te5

Computed at

2022-07-13 17:17:52.833746

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: agm004769042).

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 agm004769042
data_agm004769042
_cell_length_a     7.07015
_cell_length_b     7.72345
_cell_length_c     13.13076
_cell_angle_alpha  82.92177
_cell_angle_beta   74.38208
_cell_angle_gamma  62.76074
_cell_volume       613.96491
_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 0.18580 0.00000 0.62840 1.00000
  Rb2 Rb 0.81420 1.00000 0.37160 1.00000
  Rb3 Rb 0.56420 0.50000 0.87160 1.00000
  Rb4 Rb 0.93580 0.50000 0.12840 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.29842 0.80752 0.12695 1.00000
  Te2 Te 0.23289 0.19248 0.87305 1.00000
  Te3 Te 0.89406 0.80752 0.87305 1.00000
  Te4 Te 0.57463 0.19248 0.12695 1.00000
  Te5 Te 0.45158 0.69248 0.37305 1.00000
  Te6 Te 0.51711 0.30752 0.62695 1.00000
  Te7 Te 0.85594 0.69248 0.62695 1.00000
  Te8 Te 0.17537 0.30752 0.37305 1.00000
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