Navigation

HEAS Data Platform · Materials Science Database

RbCdBiTe3

Alexandria ALEX

Alex-ID: agm047900718 · Space group: Cmc2_1 (#36)

Basic Information

Formula
RbCdBiTe3
Alex-ID
agm047900718
Elements
4
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
460.27
ų
Cell a
8.5616
Å
Cell b
8.5616
Å
Cell c
12.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdBiTe3
Rb
2.00 · 16.7%
Cd
2.00 · 16.7%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-36.9981
eV
Raw total energy
-36.9981
eV

Electronic Structure

Indirect band gap
1.0825
eV
Direct band gap
1.1279
eV
DOS at Fermi level
-0.0193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

RbBiTe2 CdTe

Computed at

2024-11-02 21:27:15.076487

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: agm047900718).

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 agm047900718
data_agm047900718
_cell_length_a     8.56158
_cell_length_b     8.56158
_cell_length_c     12.08565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.69741
_cell_volume       460.26899
_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 0.24918 0.75082 0.75806 1.00000
  Rb2 Rb 0.75082 0.24918 0.25806 1.00000
  Cd1 Cd 0.53868 0.46132 0.74506 1.00000
  Cd2 Cd 0.46132 0.53868 0.24506 1.00000
  Bi1 Bi 0.99101 0.00899 0.98932 1.00000
  Bi2 Bi 0.00899 0.99101 0.48932 1.00000
  Te1 Te 0.63449 0.36551 0.54987 1.00000
  Te2 Te 0.37739 0.62261 0.45142 1.00000
  Te3 Te 0.62261 0.37739 0.95142 1.00000
  Te4 Te 0.36551 0.63449 0.04987 1.00000
  Te5 Te 0.92990 0.07010 0.75107 1.00000
  Te6 Te 0.07010 0.92990 0.25107 1.00000
Get direct link