Navigation

HEAS Data Platform · Materials Science Database

Rb8PmS6

Alexandria ALEX

Alex-ID: agm072906008 · Space group: P1 (#1)

Basic Information

Formula
Rb8PmS6
Alex-ID
agm072906008
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
607.57
ų
Cell a
9.3352
Å
Cell b
8.4362
Å
Cell c
8.2853
Å
α angle
110.06
°
β angle
89.22
°
γ angle
97.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8PmS6
Rb
8.00 · 53.3%
Pm
1.00 · 6.7%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-1.3882
eV/atom
Corrected total energy
-58.0792
eV
Raw total energy
-54.0984
eV

Electronic Structure

Indirect band gap
0.6520
eV
Direct band gap
0.7347
eV
DOS at Fermi level
-0.3004
Total magnetisation
0.8803
μB

Additional Information

Prototype ID

AB6C8_835_spg1

Decomposition

RbPmS2 Rb2S RbS

Computed at

2024-10-12 03:46:36.551871

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: agm072906008).

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 agm072906008
data_agm072906008
_cell_length_a     9.33522
_cell_length_b     8.43619
_cell_length_c     8.28530
_cell_angle_alpha  110.06169
_cell_angle_beta   89.22213
_cell_angle_gamma  97.33496
_cell_volume       607.57123
_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 0.36884 0.50437 0.07296 1.00000
  Rb2 Rb 0.43639 0.11867 0.36661 1.00000
  Rb3 Rb 0.72248 0.18515 0.01486 1.00000
  Rb4 Rb 0.62115 0.83041 0.55170 1.00000
  Rb5 Rb 0.68229 0.45040 0.73022 1.00000
  Rb6 Rb 0.99644 0.53204 0.42687 1.00000
  Rb7 Rb 0.24310 0.82453 0.85277 1.00000
  Rb8 Rb 0.08707 0.11610 0.62704 1.00000
  Pm1 Pm 0.89786 0.84629 0.15142 1.00000
  S1 S 0.33874 0.45165 0.65067 1.00000
  S2 S 0.80656 0.13054 0.37766 1.00000
  S3 S 0.89131 0.83925 0.81971 1.00000
  S4 S 0.42647 0.15057 0.77524 1.00000
  S5 S 0.71956 0.58574 0.17834 1.00000
  S6 S 0.16274 0.81156 0.24625 1.00000
Get direct link