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Rb3CdTe3

Alexandria ALEX

Alex-ID: agm005933262 · Space group: C2/m (#12)

Basic Information

Formula
Rb3CdTe3
Alex-ID
agm005933262
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.24
ų
Cell a
4.9705
Å
Cell b
7.4515
Å
Cell c
17.2997
Å
α angle
93.06
°
β angle
81.74
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CdTe3
Rb
6.00 · 42.9%
Cd
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.8151
eV/atom
Corrected total energy
-37.9144
eV
Raw total energy
-37.9144
eV

Electronic Structure

Indirect band gap
0.7403
eV
Direct band gap
0.7857
eV
DOS at Fermi level
-0.0704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_608_spg12

Decomposition

Rb2CdTe2 RbTe

Computed at

2023-08-06 15:12:03.462489

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: agm005933262).

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 agm005933262
data_agm005933262
_cell_length_a     4.97047
_cell_length_b     7.45147
_cell_length_c     17.29969
_cell_angle_alpha  93.06420
_cell_angle_beta   81.74042
_cell_angle_gamma  70.51733
_cell_volume       594.24247
_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 0.48849 0.41309 0.60993 1.00000
  Rb2 Rb 0.51151 0.58691 0.39007 1.00000
  Rb3 Rb 0.30573 0.16274 0.22581 1.00000
  Rb4 Rb 0.69427 0.83726 0.77419 1.00000
  Rb5 Rb 0.39874 0.28817 0.91434 1.00000
  Rb6 Rb 0.60126 0.71183 0.08566 1.00000
  Cd1 Cd 0.80804 0.97979 0.40414 1.00000
  Cd2 Cd 0.19196 0.02021 0.59586 1.00000
  Te1 Te 0.82332 0.79830 0.55505 1.00000
  Te2 Te 0.17668 0.20170 0.44495 1.00000
  Te3 Te 0.10791 0.84199 0.94220 1.00000
  Te4 Te 0.89209 0.15801 0.05780 1.00000
  Te5 Te 0.99349 0.75419 0.25882 1.00000
  Te6 Te 0.00651 0.24581 0.74118 1.00000
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