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Rb2Dy(PS3)2

Alexandria ALEX

Alex-ID: agm004578445 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Dy(PS3)2
Alex-ID
agm004578445
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.65
ų
Cell a
6.9449
Å
Cell b
6.9092
Å
Cell c
8.0959
Å
α angle
114.21
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Dy(PS3)2
Rb
2.00 · 18.2%
Dy
1.00 · 9.1%
P
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-1.2515
eV/atom
Corrected total energy
-55.8903
eV
Raw total energy
-51.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8268
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Rb2DyP2S7 RbDy3S5 Rb2PS3 P

Computed at

2022-06-24 21:03:15.316645

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: agm004578445).

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 agm004578445
data_agm004578445
_cell_length_a     6.94493
_cell_length_b     6.90917
_cell_length_c     8.09593
_cell_angle_alpha  114.21153
_cell_angle_beta   90.00000
_cell_angle_gamma  120.17137
_cell_volume       295.65259
_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 0.71344 0.42689 0.19377 1.00000
  Rb2 Rb 0.28656 0.57311 0.80623 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  P1 P 0.94878 0.89757 0.81966 1.00000
  P2 P 0.05122 0.10243 0.18034 1.00000
  S1 S 0.75249 0.50498 0.63056 1.00000
  S2 S 0.20755 0.92664 0.21442 1.00000
  S3 S 0.28092 0.07336 0.78558 1.00000
  S4 S 0.79245 0.07336 0.78558 1.00000
  S5 S 0.71908 0.92664 0.21442 1.00000
  S6 S 0.24751 0.49502 0.36944 1.00000
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