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Rb3Th3ZrTe8

Alexandria ALEX

Alex-ID: agm004697802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Th3ZrTe8
Alex-ID
agm004697802
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
601.69
ų
Cell a
8.7762
Å
Cell b
8.7728
Å
Cell c
10.3469
Å
α angle
115.06
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Th3ZrTe8
Rb
3.00 · 20.0%
Th
3.00 · 20.0%
Zr
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.1225
eV/atom
Corrected total energy
-75.6884
eV
Raw total energy
-75.6883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.4871
Total magnetisation
0.3697
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Rb(Zr3Te4)3 Rb2ThTe3 Th7Te12 Zr5Te4

Computed at

2023-02-12 19:53:06.045116

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: agm004697802).

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 agm004697802
data_agm004697802
_cell_length_a     8.77617
_cell_length_b     8.77279
_cell_length_c     10.34693
_cell_angle_alpha  115.05654
_cell_angle_beta   90.00209
_cell_angle_gamma  120.00910
_cell_volume       601.69406
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26213 0.52429 0.28654 1.00000
  Te2 Te 0.73787 0.47571 0.71346 1.00000
  Te3 Te 0.77418 0.54836 0.30010 1.00000
  Te4 Te 0.22582 0.45164 0.69990 1.00000
  Te5 Te 0.77417 0.02581 0.30004 1.00000
  Te6 Te 0.22583 0.97419 0.69996 1.00000
  Te7 Te 0.25164 0.02580 0.30003 1.00000
  Te8 Te 0.74836 0.97420 0.69997 1.00000
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