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Rb2Tb3(CuTe4)2

Alexandria ALEX

Alex-ID: agm009208640 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tb3(CuTe4)2
Alex-ID
agm009208640
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
555.45
ų
Cell a
9.2713
Å
Cell b
9.2713
Å
Cell c
15.7382
Å
α angle
62.78
°
β angle
62.78
°
γ angle
27.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tb3(CuTe4)2
Rb
2.00 · 13.3%
Tb
3.00 · 20.0%
Cu
2.00 · 13.3%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.9570
eV/atom
Corrected total energy
-63.6401
eV
Raw total energy
-63.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

TbTe3 RbTbTe2 Cu CuTe

Computed at

2024-03-11 23:54:25.974498

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: agm009208640).

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 agm009208640
data_agm009208640
_cell_length_a     9.27134
_cell_length_b     9.27134
_cell_length_c     15.73821
_cell_angle_alpha  62.77719
_cell_angle_beta   62.77719
_cell_angle_gamma  27.74282
_cell_volume       555.45174
_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 0.87050 0.87050 0.75807 1.00000
  Rb2 Rb 0.12950 0.12950 0.24193 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.80381 0.80381 0.37205 1.00000
  Tb3 Tb 0.19619 0.19619 0.62795 1.00000
  Cu1 Cu 0.39621 0.39621 0.17591 1.00000
  Cu2 Cu 0.60379 0.60379 0.82409 1.00000
  Te1 Te 0.81887 0.81887 0.16765 1.00000
  Te2 Te 0.18113 0.18113 0.83235 1.00000
  Te3 Te 0.83049 0.83049 0.55062 1.00000
  Te4 Te 0.16951 0.16951 0.44938 1.00000
  Te5 Te 0.44291 0.44291 0.31271 1.00000
  Te6 Te 0.55709 0.55709 0.68729 1.00000
  Te7 Te 0.56148 0.56148 0.08990 1.00000
  Te8 Te 0.43852 0.43852 0.91010 1.00000
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