Rb2Li(PaS3)2

Alexandria ALEX

Alex-ID: agm075658958 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2Li(PaS3)2

Alex-ID

agm075658958

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

664.46

Å³

Cell a

7.0504

Cell b

8.0970

Cell c

12.0642

α angle

103.06

β angle

91.09

γ angle

97.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Li(PaS3)2

4.00 · 18.2%

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0065

eV/atom

Formation energy

-1.9051

eV/atom

Corrected total energy

-137.1343

Raw total energy

-129.1728

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0024

DOS at Fermi level

16.2379

Total magnetisation

2.1240

μB

Additional Information

Prototype ID

AB2C2D6_1617_spg1

Decomposition

RbPaS3 RbLiPaS3

Computed at

2025-01-09 19:18:19

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: agm075658958).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm075658958
data_agm075658958
_cell_length_a     7.05037
_cell_length_b     8.09696
_cell_length_c     12.06419
_cell_angle_alpha  103.05526
_cell_angle_beta   91.09499
_cell_angle_gamma  97.41612
_cell_volume       664.45950
_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 0.51383 0.49998 0.82823 1.00000
  Rb2 Rb 0.98415 0.49957 0.67134 1.00000
  Rb3 Rb 0.01585 0.50043 0.32866 1.00000
  Rb4 Rb 0.48617 0.50002 0.17177 1.00000
  Li1 Li 0.23262 0.99826 0.25401 1.00000
  Li2 Li 0.76738 0.00174 0.74599 1.00000
  Pa1 Pa 0.25316 0.99927 0.58245 1.00000
  Pa2 Pa 0.24734 0.99933 0.91780 1.00000
  Pa3 Pa 0.75266 0.00067 0.08220 1.00000
  Pa4 Pa 0.74684 0.00073 0.41755 1.00000
  S1 S 0.60755 0.17954 0.60755 1.00000
  S2 S 0.89312 0.82019 0.89271 1.00000
  S3 S 0.90242 0.81356 0.54388 1.00000
  S4 S 0.59588 0.18738 0.95712 1.00000
  S5 S 0.10688 0.17981 0.10729 1.00000
  S6 S 0.39245 0.82046 0.39245 1.00000
  S7 S 0.40412 0.81262 0.04288 1.00000
  S8 S 0.09758 0.18644 0.45612 1.00000
  S9 S 0.36028 0.81144 0.72301 1.00000
  S10 S 0.13481 0.18628 0.77660 1.00000
  S11 S 0.86519 0.81372 0.22340 1.00000
  S12 S 0.63972 0.18856 0.27699 1.00000

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