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RbTh2(AgTe3)2

Alexandria ALEX

Alex-ID: agm004576005 · Space group: P-1 (#2)

Basic Information

Formula
RbTh2(AgTe3)2
Alex-ID
agm004576005
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.85
ų
Cell a
8.0774
Å
Cell b
8.7817
Å
Cell c
8.9225
Å
α angle
121.14
°
β angle
91.45
°
γ angle
56.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTh2(AgTe3)2
Rb
1.00 · 9.1%
Th
2.00 · 18.2%
Ag
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-0.7668
eV/atom
Corrected total energy
-48.7993
eV
Raw total energy
-48.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_888_spg2

Decomposition

RbThAgTe3 ThTe3 Ag

Computed at

2022-06-24 22:07:45.310875

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: agm004576005).

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 agm004576005
data_agm004576005
_cell_length_a     8.07737
_cell_length_b     8.78174
_cell_length_c     8.92247
_cell_angle_alpha  121.13832
_cell_angle_beta   91.44701
_cell_angle_gamma  56.12757
_cell_volume       417.85155
_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 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.83483 0.34435 0.84190 1.00000
  Th2 Th 0.16517 0.65565 0.15810 1.00000
  Ag1 Ag 0.33573 0.58500 0.73181 1.00000
  Ag2 Ag 0.66427 0.41500 0.26819 1.00000
  Te1 Te 0.37851 0.82145 0.06962 1.00000
  Te2 Te 0.00401 0.40698 0.17130 1.00000
  Te3 Te 0.22745 0.79519 0.54893 1.00000
  Te4 Te 0.99599 0.59302 0.82870 1.00000
  Te5 Te 0.77255 0.20481 0.45107 1.00000
  Te6 Te 0.62149 0.17855 0.93038 1.00000
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