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Rb2SbTe4Pb

Alexandria ALEX

Alex-ID: agm004870545 · Space group: Imma (#74)

Basic Information

Formula
Rb2SbTe4Pb
Alex-ID
agm004870545
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
631.65
ų
Cell a
9.6438
Å
Cell b
9.6438
Å
Cell c
10.0274
Å
α angle
121.32
°
β angle
121.32
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SbTe4Pb
Rb
4.00 · 25.0%
Sb
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.4684
eV/atom
Corrected total energy
-52.1595
eV
Raw total energy
-52.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.4768
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb3Sb7Te12 Rb2Te5 Rb3SbTe3 TePb

Computed at

2023-02-08 02:11:48.259065

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: agm004870545).

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 agm004870545
data_agm004870545
_cell_length_a     9.64385
_cell_length_b     9.64385
_cell_length_c     10.02739
_cell_angle_alpha  121.32450
_cell_angle_beta   121.32450
_cell_angle_gamma  90.07308
_cell_volume       631.65008
_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 0.00000 0.00001 1.00000
  Rb2 Rb 0.50000 1.00000 0.49999 1.00000
  Rb3 Rb 1.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 1.00000 0.00000 1.00000 1.00000
  Te1 Te 0.20426 0.74810 0.97618 1.00000
  Te2 Te 0.75190 0.29574 0.52382 1.00000
  Te3 Te 0.24809 0.70425 0.47618 1.00000
  Te4 Te 0.79575 0.25190 0.02382 1.00000
  Te5 Te 0.75955 0.74045 0.95982 1.00000
  Te6 Te 0.75955 0.74046 0.54018 1.00000
  Te7 Te 0.24045 0.25955 0.45982 1.00000
  Te8 Te 0.24045 0.25955 0.04018 1.00000
  Pb1 Pb 1.00000 0.50000 0.99999 1.00000
  Pb2 Pb 1.00000 0.50000 0.50001 1.00000
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