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Rb3CeSc3Te8

Alexandria ALEX

Alex-ID: agm048024077 · Space group: R-3m (#166)

Basic Information

Formula
Rb3CeSc3Te8
Alex-ID
agm048024077
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
559.83
ų
Cell a
8.6502
Å
Cell b
8.6502
Å
Cell c
9.9874
Å
α angle
64.27
°
β angle
115.73
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CeSc3Te8
Rb
3.00 · 20.0%
Ce
1.00 · 6.7%
Sc
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.2384
eV/atom
Corrected total energy
-71.5403
eV
Raw total energy
-71.5403
eV

Electronic Structure

Indirect band gap
0.2925
eV
Direct band gap
0.2936
eV
DOS at Fermi level
0.4761
Total magnetisation
0.0981
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Rb2Ce(ScTe3)2 RbScTe2

Computed at

2025-03-02 02:47:03

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: agm048024077).

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 agm048024077
data_agm048024077
_cell_length_a     8.65022
_cell_length_b     8.65022
_cell_length_c     9.98743
_cell_angle_alpha  64.27372
_cell_angle_beta   115.72628
_cell_angle_gamma  120.04255
_cell_volume       559.83373
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.72949 0.27051 0.68833 1.00000
  Te2 Te 0.27051 0.72949 0.31167 1.00000
  Te3 Te 0.23890 0.76110 0.69357 1.00000
  Te4 Te 0.76110 0.23890 0.30643 1.00000
  Te5 Te 0.71604 0.76120 0.69347 1.00000
  Te6 Te 0.28396 0.23880 0.30653 1.00000
  Te7 Te 0.23880 0.28396 0.69347 1.00000
  Te8 Te 0.76120 0.71604 0.30653 1.00000
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