Navigation

HEAS Data Platform · Materials Science Database

Rb2CeCu3Te5

Alexandria ALEX

Alex-ID: agm005233427 · Space group: C2/m (#12)

Basic Information

Formula
Rb2CeCu3Te5
Alex-ID
agm005233427
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
684.44
ų
Cell a
9.8772
Å
Cell b
9.8772
Å
Cell c
12.6469
Å
α angle
69.10
°
β angle
69.10
°
γ angle
36.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CeCu3Te5
Rb
4.00 · 18.2%
Ce
2.00 · 9.1%
Cu
6.00 · 27.3%
Te
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.6860
eV/atom
Corrected total energy
-87.2056
eV
Raw total energy
-87.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.9081
Total magnetisation
1.0199
μB

Additional Information

Prototype ID

AB2C3D5_26_spg12

Decomposition

RbCeCuTe3 Rb(CuTe)2

Computed at

2023-05-08 23:52:15.778275

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: agm005233427).

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 agm005233427
data_agm005233427
_cell_length_a     9.87724
_cell_length_b     9.87724
_cell_length_c     12.64685
_cell_angle_alpha  69.09916
_cell_angle_beta   69.09916
_cell_angle_gamma  36.77286
_cell_volume       684.43895
_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 0.00064 0.00064 0.32483 1.00000
  Rb2 Rb 0.32962 0.32962 0.33583 1.00000
  Rb3 Rb 0.67038 0.67038 0.66417 1.00000
  Rb4 Rb 0.99936 0.99936 0.67517 1.00000
  Ce1 Ce 0.29823 0.29823 0.81857 1.00000
  Ce2 Ce 0.70177 0.70177 0.18143 1.00000
  Cu1 Cu 0.12625 0.58206 0.01045 1.00000
  Cu2 Cu 0.58206 0.12625 0.01045 1.00000
  Cu3 Cu 0.22936 0.77064 0.00000 1.00000
  Cu4 Cu 0.41794 0.87375 0.98955 1.00000
  Cu5 Cu 0.87375 0.41794 0.98955 1.00000
  Cu6 Cu 0.77064 0.22936 0.00000 1.00000
  Te1 Te 0.89162 0.39522 0.41271 1.00000
  Te2 Te 0.60478 0.10838 0.58729 1.00000
  Te3 Te 0.78069 0.78069 0.89935 1.00000
  Te4 Te 0.88183 0.88183 0.14667 1.00000
  Te5 Te 0.21931 0.21931 0.10065 1.00000
  Te6 Te 0.11817 0.11817 0.85333 1.00000
  Te7 Te 0.10838 0.60478 0.58729 1.00000
  Te8 Te 0.53998 0.53998 0.14069 1.00000
  Te9 Te 0.46002 0.46002 0.85931 1.00000
  Te10 Te 0.39522 0.89162 0.41271 1.00000
Get direct link