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Rb3Tb3ZrTe8

Alexandria ALEX

Alex-ID: agm004697809 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Tb3ZrTe8
Alex-ID
agm004697809
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
592.93
ų
Cell a
8.8371
Å
Cell b
8.8349
Å
Cell c
10.1460
Å
α angle
115.81
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tb3ZrTe8
Rb
3.00 · 20.0%
Tb
3.00 · 20.0%
Zr
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.2758
eV/atom
Corrected total energy
-69.6176
eV
Raw total energy
-69.6176
eV

Electronic Structure

Indirect band gap
0.7384
eV
Direct band gap
0.7384
eV
DOS at Fermi level
-0.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

ZrTe2 RbTbTe2

Computed at

2023-02-12 19:15:14.771378

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: agm004697809).

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 agm004697809
data_agm004697809
_cell_length_a     8.83710
_cell_length_b     8.83491
_cell_length_c     10.14605
_cell_angle_alpha  115.81116
_cell_angle_beta   89.99858
_cell_angle_gamma  120.01117
_cell_volume       592.93179
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26632 0.53264 0.29910 1.00000
  Te2 Te 0.73368 0.46736 0.70090 1.00000
  Te3 Te 0.77565 0.55130 0.30650 1.00000
  Te4 Te 0.22435 0.44870 0.69350 1.00000
  Te5 Te 0.77570 0.03072 0.30653 1.00000
  Te6 Te 0.22430 0.96928 0.69347 1.00000
  Te7 Te 0.25502 0.03072 0.30653 1.00000
  Te8 Te 0.74498 0.96928 0.69347 1.00000
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