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Rb3Ce2PmS6

Alexandria ALEX

Alex-ID: agm033309702 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce2PmS6
Alex-ID
agm033309702
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.31
ų
Cell a
10.0415
Å
Cell b
10.0415
Å
Cell c
9.1054
Å
α angle
71.35
°
β angle
108.65
°
γ angle
155.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce2PmS6
Rb
3.00 · 25.0%
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.1181
eV/atom
Corrected total energy
-69.7027
eV
Raw total energy
-65.7220
eV

Electronic Structure

Indirect band gap
0.0542
eV
Direct band gap
0.0597
eV
DOS at Fermi level
11.9070
Total magnetisation
2.0145
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbCeS2 RbPmS2

Computed at

2024-12-23 21:36:05

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: agm033309702).

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 agm033309702
data_agm033309702
_cell_length_a     10.04152
_cell_length_b     10.04152
_cell_length_c     9.10542
_cell_angle_alpha  71.35064
_cell_angle_beta   108.64936
_cell_angle_gamma  155.68028
_cell_volume       357.30536
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.83347 0.16653 0.16703 1.00000
  Rb3 Rb 0.16653 0.83347 0.83297 1.00000
  Ce1 Ce 0.83385 0.16615 0.66776 1.00000
  Ce2 Ce 0.16615 0.83385 0.33224 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  S1 S 0.34609 0.65391 0.88844 1.00000
  S2 S 0.67864 0.32136 0.55282 1.00000
  S3 S 0.65391 0.34609 0.11156 1.00000
  S4 S 0.01132 0.98868 0.21869 1.00000
  S5 S 0.98868 0.01132 0.78131 1.00000
  S6 S 0.32136 0.67864 0.44718 1.00000
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