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Rb3Pu2MnS6

Alexandria ALEX

Alex-ID: agm004640554 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pu2MnS6
Alex-ID
agm004640554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.16
ų
Cell a
6.9805
Å
Cell b
6.9805
Å
Cell c
7.9786
Å
α angle
98.36
°
β angle
98.36
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pu2MnS6
Rb
3.00 · 25.0%
Pu
2.00 · 16.7%
Mn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-1.6141
eV/atom
Corrected total energy
-84.8702
eV
Raw total energy
-80.8895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.9335
Total magnetisation
-3.9995
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb7(MnS2)5 Rb3(PuS2)4 RbPuS2

Computed at

2022-06-30 02:59:02.155303

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: agm004640554).

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 agm004640554
data_agm004640554
_cell_length_a     6.98049
_cell_length_b     6.98049
_cell_length_c     7.97859
_cell_angle_alpha  98.36329
_cell_angle_beta   98.36329
_cell_angle_gamma  119.99210
_cell_volume       322.15775
_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 0.16457 0.83543 0.50000 1.00000
  Rb2 Rb 0.83543 0.16457 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33318 0.66682 0.00000 1.00000
  Pu2 Pu 0.66682 0.33318 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93764 0.60679 0.81280 1.00000
  S2 S 0.73122 0.73122 0.18653 1.00000
  S3 S 0.06236 0.39321 0.18720 1.00000
  S4 S 0.60679 0.93764 0.81280 1.00000
  S5 S 0.26878 0.26878 0.81347 1.00000
  S6 S 0.39321 0.06236 0.18720 1.00000
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