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Rb2Tm2PuS6

Alexandria ALEX

Alex-ID: agm004586014 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Tm2PuS6
Alex-ID
agm004586014
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.89
ų
Cell a
6.8948
Å
Cell b
6.8948
Å
Cell c
8.2064
Å
α angle
98.17
°
β angle
98.17
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tm2PuS6
Rb
2.00 · 18.2%
Tm
2.00 · 18.2%
Pu
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.1031
eV/atom
Corrected total energy
-73.1091
eV
Raw total energy
-69.1283
eV

Electronic Structure

Indirect band gap
0.2228
eV
Direct band gap
0.2486
eV
DOS at Fermi level
7.6857
Total magnetisation
-4.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2S5 Rb2(PuS2)3 Rb3Tm7S12 RbTmS2

Computed at

2022-06-25 02:00:40.499066

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: agm004586014).

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 agm004586014
data_agm004586014
_cell_length_a     6.89478
_cell_length_b     6.89478
_cell_length_c     8.20637
_cell_angle_alpha  98.17200
_cell_angle_beta   98.17200
_cell_angle_gamma  120.00359
_cell_volume       323.89498
_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 0.83183 0.16817 0.00000 1.00000
  Rb2 Rb 0.16817 0.83183 0.00000 1.00000
  Tm1 Tm 0.33351 0.66649 0.50000 1.00000
  Tm2 Tm 0.66649 0.33351 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.73292 0.73292 0.68435 1.00000
  S2 S 0.06095 0.39305 0.68459 1.00000
  S3 S 0.26708 0.26708 0.31565 1.00000
  S4 S 0.39305 0.06095 0.68459 1.00000
  S5 S 0.93905 0.60695 0.31541 1.00000
  S6 S 0.60695 0.93905 0.31541 1.00000
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