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Rb2(Te2Rh)3

Alexandria ALEX

Alex-ID: agm005603683 · Space group: C2/m (#12)

Basic Information

Formula
Rb2(Te2Rh)3
Alex-ID
agm005603683
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.64
ų
Cell a
6.9600
Å
Cell b
6.9624
Å
Cell c
8.7622
Å
α angle
82.40
°
β angle
74.65
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(Te2Rh)3
Rb
2.00 · 18.2%
Te
6.00 · 54.5%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.5532
eV/atom
Corrected total energy
-48.9251
eV
Raw total energy
-48.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Te8Rh9 Rb2Te Te2Rh

Computed at

2023-06-12 20:32:57.836910

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: agm005603683).

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 agm005603683
data_agm005603683
_cell_length_a     6.95997
_cell_length_b     6.96244
_cell_length_c     8.76219
_cell_angle_alpha  82.39579
_cell_angle_beta   74.64777
_cell_angle_gamma  60.01173
_cell_volume       354.63619
_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 0.16671 0.66657 0.50000 1.00000
  Rb2 Rb 0.83329 0.33343 0.50000 1.00000
  Te1 Te 0.38673 0.66840 0.83963 1.00000
  Te2 Te 0.71873 0.00000 0.83826 1.00000
  Te3 Te 0.05514 0.33160 0.83963 1.00000
  Te4 Te 0.28127 0.00000 0.16174 1.00000
  Te5 Te 0.61327 0.33160 0.16037 1.00000
  Te6 Te 0.94486 0.66840 0.16037 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33260 0.33480 0.00000 1.00000
  Rh3 Rh 0.66740 0.66520 0.00000 1.00000
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