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Rb2Pa(Te3Pb)2

Alexandria ALEX

Alex-ID: agm030474535 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pa(Te3Pb)2
Alex-ID
agm030474535
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.76
ų
Cell a
7.8348
Å
Cell b
7.8348
Å
Cell c
9.2001
Å
α angle
81.18
°
β angle
98.82
°
γ angle
61.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pa(Te3Pb)2
Rb
2.00 · 18.2%
Pa
1.00 · 9.1%
Te
6.00 · 54.5%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.7110
eV/atom
Corrected total energy
-45.5214
eV
Raw total energy
-45.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb3Pa(Te3Pb)2 PaTe3 Te TePb

Computed at

2025-04-01 18:16:13

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: agm030474535).

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 agm030474535
data_agm030474535
_cell_length_a     7.83481
_cell_length_b     7.83481
_cell_length_c     9.20015
_cell_angle_alpha  81.17573
_cell_angle_beta   98.82427
_cell_angle_gamma  61.36762
_cell_volume       472.75528
_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 0.82628 0.82628 0.00000 1.00000
  Rb2 Rb 0.17372 0.17372 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.24105 0.75895 0.30250 1.00000
  Te2 Te 0.61628 0.07519 0.29697 1.00000
  Te3 Te 0.75895 0.24105 0.69750 1.00000
  Te4 Te 0.92481 0.38372 0.29697 1.00000
  Te5 Te 0.38372 0.92481 0.70303 1.00000
  Te6 Te 0.07519 0.61628 0.70303 1.00000
  Pb1 Pb 0.33001 0.33001 0.50000 1.00000
  Pb2 Pb 0.66999 0.66999 0.50000 1.00000
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