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Rb3(TePb)4

Alexandria ALEX

Alex-ID: agm008799486 · Space group: Immm (#71)

Basic Information

Formula
Rb3(TePb)4
Alex-ID
agm008799486
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
431.43
ų
Cell a
10.2754
Å
Cell b
10.2754
Å
Cell c
10.2754
Å
α angle
153.32
°
β angle
116.44
°
γ angle
70.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(TePb)4
Rb
3.00 · 27.3%
Te
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.4767
eV/atom
Corrected total energy
-35.5462
eV
Raw total energy
-35.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_366_spg2

Decomposition

Rb6Te4Pb TePb Pb

Computed at

2024-03-07 14:38:28.090335

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: agm008799486).

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 agm008799486
data_agm008799486
_cell_length_a     10.27538
_cell_length_b     10.27538
_cell_length_c     10.27538
_cell_angle_alpha  153.32175
_cell_angle_beta   116.43786
_cell_angle_gamma  70.19812
_cell_volume       431.42790
_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 0.89423 0.39423 0.50000 1.00000
  Rb2 Rb 0.10577 0.60577 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.27971 0.27971 0.00000 1.00000
  Te2 Te 0.72029 0.72029 0.00000 1.00000
  Te3 Te 0.76972 0.00000 0.76972 1.00000
  Te4 Te 0.23028 0.00000 0.23028 1.00000
  Pb1 Pb 0.46822 0.18393 0.28429 1.00000
  Pb2 Pb 0.10035 0.81607 0.28429 1.00000
  Pb3 Pb 0.53178 0.81607 0.71571 1.00000
  Pb4 Pb 0.89965 0.18393 0.71571 1.00000
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