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Rb5PaTe6

Alexandria ALEX

Alex-ID: agm003676898 · Space group: C2/m (#12)

Basic Information

Formula
Rb5PaTe6
Alex-ID
agm003676898
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
568.50
ų
Cell a
8.7676
Å
Cell b
8.9999
Å
Cell c
8.9193
Å
α angle
59.70
°
β angle
79.74
°
γ angle
69.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PaTe6
Rb
5.00 · 41.7%
Pa
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.8866
eV/atom
Corrected total energy
-43.8257
eV
Raw total energy
-43.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.0119
Total magnetisation
2.1363
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Rb3PaTe4 RbTe

Computed at

2022-04-10 02:06:45.833673

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: agm003676898).

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 agm003676898
data_agm003676898
_cell_length_a     8.76765
_cell_length_b     8.99987
_cell_length_c     8.91926
_cell_angle_alpha  59.70060
_cell_angle_beta   79.73652
_cell_angle_gamma  69.31937
_cell_volume       568.50438
_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 0.18118 0.63764 1.00000
  Rb2 Rb 1.00000 0.33555 0.32890 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.66445 0.67110 1.00000
  Rb5 Rb 0.50000 0.81882 0.36236 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.78772 0.06943 0.27825 1.00000
  Te2 Te 0.21228 0.65232 0.27825 1.00000
  Te3 Te 0.21485 0.19579 0.00000 1.00000
  Te4 Te 0.78515 0.80421 1.00000 1.00000
  Te5 Te 0.78772 0.34768 0.72175 1.00000
  Te6 Te 0.21228 0.93057 0.72175 1.00000
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