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Rb2Cu(PS3)2

Alexandria ALEX

Alex-ID: agm011593045 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2Cu(PS3)2
Alex-ID
agm011593045
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
622.36
ų
Cell a
12.2441
Å
Cell b
6.5111
Å
Cell c
10.1258
Å
α angle
50.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu(PS3)2
Rb
4.00 · 18.2%
Cu
2.00 · 9.1%
P
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.9886
eV/atom
Corrected total energy
-105.1086
eV
Raw total energy
-97.1471
eV

Electronic Structure

Indirect band gap
0.0531
eV
Direct band gap
0.1723
eV
DOS at Fermi level
2.2635
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

AB2C2D6_62_spg14

Decomposition

RbPS3 Rb2PS3 Rb3P4S9 Cu3PS4

Computed at

2024-04-10 18:37:10.977464

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: agm011593045).

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 agm011593045
data_agm011593045
_cell_length_a     12.24408
_cell_length_b     6.51105
_cell_length_c     10.12575
_cell_angle_alpha  50.44065
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.35653
_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 0.66903 0.18978 0.05420 1.00000
  Rb2 Rb 0.33097 0.81022 0.94580 1.00000
  Rb3 Rb 0.16903 0.81022 0.44580 1.00000
  Rb4 Rb 0.83097 0.18978 0.55420 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  P1 P 0.96250 0.80520 0.11518 1.00000
  P2 P 0.03750 0.19480 0.88482 1.00000
  P3 P 0.46250 0.19480 0.38482 1.00000
  P4 P 0.53750 0.80520 0.61518 1.00000
  S1 S 0.90864 0.85199 0.28009 1.00000
  S2 S 0.09136 0.14801 0.71991 1.00000
  S3 S 0.40864 0.14801 0.21991 1.00000
  S4 S 0.59136 0.85199 0.78009 1.00000
  S5 S 0.58176 0.47549 0.30037 1.00000
  S6 S 0.41824 0.52451 0.69963 1.00000
  S7 S 0.08176 0.52451 0.19963 1.00000
  S8 S 0.91824 0.47549 0.80037 1.00000
  S9 S 0.84856 0.71064 0.01338 1.00000
  S10 S 0.15144 0.28936 0.98662 1.00000
  S11 S 0.34856 0.28936 0.48662 1.00000
  S12 S 0.65144 0.71064 0.51338 1.00000
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