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Rb4Ce3Te8Pb

Alexandria ALEX

Alex-ID: agm047013032 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Ce3Te8Pb
Alex-ID
agm047013032
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
649.23
ų
Cell a
10.0700
Å
Cell b
10.0700
Å
Cell c
10.0700
Å
α angle
55.65
°
β angle
55.65
°
γ angle
55.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ce3Te8Pb
Rb
4.00 · 25.0%
Ce
3.00 · 18.8%
Te
8.00 · 50.0%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1955
eV/atom
Corrected total energy
-69.6425
eV
Raw total energy
-69.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3441
Total magnetisation
2.0058
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Rb4Ce3Te8Pb

Computed at

2024-10-02 00:43:42.365254

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: agm047013032).

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 agm047013032
data_agm047013032
_cell_length_a     10.06998
_cell_length_b     10.06998
_cell_length_c     10.06998
_cell_angle_alpha  55.65297
_cell_angle_beta   55.65297
_cell_angle_gamma  55.65297
_cell_volume       649.22760
_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 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.77687 0.26055 0.26055 1.00000
  Te2 Te 0.26055 0.77687 0.26055 1.00000
  Te3 Te 0.23415 0.23415 0.23415 1.00000
  Te4 Te 0.26055 0.26055 0.77687 1.00000
  Te5 Te 0.73945 0.73945 0.22313 1.00000
  Te6 Te 0.76585 0.76585 0.76585 1.00000
  Te7 Te 0.73945 0.22313 0.73945 1.00000
  Te8 Te 0.22313 0.73945 0.73945 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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