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RhPbS

Alexandria ALEX

Alex-ID: agm005689359 · Space group: Fdd2 (#43)

Basic Information

Formula
RhPbS
Alex-ID
agm005689359
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
255.06
ų
Cell a
6.6476
Å
Cell b
6.6476
Å
Cell c
7.3366
Å
α angle
104.54
°
β angle
104.54
°
γ angle
116.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhPbS
Rh
4.00 · 33.3%
Pb
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-65.7726
eV
Raw total energy
-63.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
7.2185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9129_spg43

Decomposition

Rh3(PbS)2 PbS

Computed at

2023-06-18 12:36:28.917081

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: agm005689359).

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 agm005689359
data_agm005689359
_cell_length_a     6.64764
_cell_length_b     6.64764
_cell_length_c     7.33663
_cell_angle_alpha  104.53711
_cell_angle_beta   104.53710
_cell_angle_gamma  116.48446
_cell_volume       255.06346
_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
  Rh1 Rh 0.01988 0.95737 0.55432 1.00000
  Rh2 Rh 0.21556 0.65306 0.94568 1.00000
  Rh3 Rh 0.40306 0.46556 0.44568 1.00000
  Rh4 Rh 0.70737 0.26988 0.05432 1.00000
  Pb1 Pb 0.72302 0.90778 0.17674 1.00000
  Pb2 Pb 0.29628 0.98104 0.32326 1.00000
  Pb3 Pb 0.65778 0.97302 0.67674 1.00000
  Pb4 Pb 0.73104 0.54628 0.82326 1.00000
  S1 S 0.16017 0.37935 0.63881 1.00000
  S2 S 0.12935 0.41017 0.13881 1.00000
  S3 S 0.27136 0.99054 0.86119 1.00000
  S4 S 0.74054 0.52136 0.36119 1.00000
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