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RbPuMnS3

Alexandria ALEX

Alex-ID: agm002353652 · Space group: Cmcm (#63)

Basic Information

Formula
RbPuMnS3
Alex-ID
agm002353652
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.97
ų
Cell a
4.0740
Å
Cell b
7.6715
Å
Cell c
10.6527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPuMnS3
S
6.00 · 50.0%
Mn
2.00 · 16.7%
Rb
2.00 · 16.7%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6022
eV/atom
Corrected total energy
-92.9292
eV
Raw total energy
-88.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.1091
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

RbPuMnS3

Computed at

2019-03-04 22:56:39

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: agm002353652).

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 agm002353652
data_agm002353652
_cell_length_a     4.07404
_cell_length_b     7.67152
_cell_length_c     10.65269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.40875
_cell_volume       320.97253
_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
  S1 S 0.38254 0.76535 0.56145 1.00000
  S2 S 0.61746 0.23465 0.43855 1.00000
  S3 S 0.61746 0.23465 0.06145 1.00000
  S4 S 0.05464 0.10975 0.75000 1.00000
  S5 S 0.94536 0.89025 0.25000 1.00000
  S6 S 0.38254 0.76535 0.93855 1.00000
  Mn1 Mn 0.53496 0.06938 0.25000 1.00000
  Mn2 Mn 0.46504 0.93062 0.75000 1.00000
  Rb1 Rb 0.25934 0.51841 0.25000 1.00000
  Rb2 Rb 0.74066 0.48159 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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