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RbTe(PbS2)2

Alexandria ALEX

Alex-ID: agm004869987 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbTe(PbS2)2
Alex-ID
agm004869987
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
453.62
ų
Cell a
8.3934
Å
Cell b
8.3934
Å
Cell c
8.4364
Å
α angle
117.32
°
β angle
117.32
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTe(PbS2)2
Rb
2.00 · 12.5%
Te
2.00 · 12.5%
Pb
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.7099
eV/atom
Corrected total energy
-67.4305
eV
Raw total energy
-62.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Rb4TeS15 Rb2TeS3 Te PbS

Computed at

2023-01-31 00:21:52.490428

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: agm004869987).

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 agm004869987
data_agm004869987
_cell_length_a     8.39343
_cell_length_b     8.39343
_cell_length_c     8.43642
_cell_angle_alpha  117.32477
_cell_angle_beta   117.32485
_cell_angle_gamma  89.44990
_cell_volume       453.62391
_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 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
  S1 S 0.25555 0.79378 0.03728 1.00000
  S2 S 0.70621 0.24446 0.46272 1.00000
  S3 S 0.29378 0.75553 0.53728 1.00000
  S4 S 0.74447 0.20622 0.96272 1.00000
  S5 S 0.79012 0.80455 0.05164 1.00000
  S6 S 0.69545 0.70988 0.44837 1.00000
  S7 S 0.30455 0.29013 0.55164 1.00000
  S8 S 0.20987 0.19545 0.94837 1.00000
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