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Rb3PaTe6

Alexandria ALEX

Alex-ID: agm006065635 · Space group: R3m (#160)

Basic Information

Formula
Rb3PaTe6
Alex-ID
agm006065635
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
451.16
ų
Cell a
7.3966
Å
Cell b
8.7471
Å
Cell c
8.7471
Å
α angle
112.38
°
β angle
106.37
°
γ angle
106.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3PaTe6
Rb
3.00 · 30.0%
Pa
1.00 · 10.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
-0.5939
eV/atom
Corrected total energy
-37.1903
eV
Raw total energy
-37.1903
eV

Electronic Structure

Indirect band gap
0.0755
eV
Direct band gap
0.1291
eV
DOS at Fermi level
6.9608
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_398_spg160

Decomposition

Rb3PaTe4 Rb2Te5 PaTe3

Computed at

2023-09-20 14:36:07

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: agm006065635).

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 agm006065635
data_agm006065635
_cell_length_a     7.39655
_cell_length_b     8.74709
_cell_length_c     8.74709
_cell_angle_alpha  112.38487
_cell_angle_beta   106.37168
_cell_angle_gamma  106.37169
_cell_volume       451.16421
_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 0.28449 0.49904 0.00000 1.00000
  Rb2 Rb 0.28449 0.00000 0.49904 1.00000
  Rb3 Rb 0.78545 0.50096 0.50096 1.00000
  Pa1 Pa 0.41510 0.00000 1.00000 1.00000
  Te1 Te 0.98890 0.00000 0.78626 1.00000
  Te2 Te 0.98890 0.78626 1.00000 1.00000
  Te3 Te 0.67671 1.00000 0.31911 1.00000
  Te4 Te 0.67671 0.31911 0.00000 1.00000
  Te5 Te 0.35760 0.68089 0.68089 1.00000
  Te6 Te 0.20264 0.21374 0.21374 1.00000
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