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Rb4CaCe3Te8

Alexandria ALEX

Alex-ID: agm047749919 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4CaCe3Te8
Alex-ID
agm047749919
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
641.43
ų
Cell a
9.3352
Å
Cell b
9.3352
Å
Cell c
10.0688
Å
α angle
62.35
°
β angle
117.65
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4CaCe3Te8
Rb
4.00 · 25.0%
Ca
1.00 · 6.3%
Ce
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3476
eV/atom
Corrected total energy
-70.3684
eV
Raw total energy
-70.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.9626
Total magnetisation
2.0061
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Rb4CaCe3Te8

Computed at

2025-02-04 09:35:35

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: agm047749919).

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 agm047749919
data_agm047749919
_cell_length_a     9.33524
_cell_length_b     9.33524
_cell_length_c     10.06883
_cell_angle_alpha  62.34863
_cell_angle_beta   117.65137
_cell_angle_gamma  120.02883
_cell_volume       641.43365
_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 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.73645 0.77172 0.70115 1.00000
  Te2 Te 0.22828 0.26355 0.70115 1.00000
  Te3 Te 0.76568 0.23432 0.29706 1.00000
  Te4 Te 0.73659 0.26341 0.70128 1.00000
  Te5 Te 0.26341 0.73659 0.29872 1.00000
  Te6 Te 0.23432 0.76568 0.70294 1.00000
  Te7 Te 0.77172 0.73645 0.29885 1.00000
  Te8 Te 0.26355 0.22828 0.29885 1.00000
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