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Rb2Mn(PS3)2

Alexandria ALEX

Alex-ID: agm005277013 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2Mn(PS3)2
Alex-ID
agm005277013
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
601.82
ų
Cell a
12.5558
Å
Cell b
6.1873
Å
Cell c
9.2401
Å
α angle
56.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn(PS3)2
Rb
4.00 · 18.2%
Mn
2.00 · 9.1%
P
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0858
eV/atom
Corrected total energy
-117.2659
eV
Raw total energy
-109.3044
eV

Electronic Structure

Indirect band gap
1.1493
eV
Direct band gap
1.1493
eV
DOS at Fermi level
-0.0071
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_62_spg14

Decomposition

Rb2Mn(PS3)2

Computed at

2023-05-09 07:33:40.507659

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: agm005277013).

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 agm005277013
data_agm005277013
_cell_length_a     12.55577
_cell_length_b     6.18726
_cell_length_c     9.24014
_cell_angle_alpha  56.97011
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       601.81694
_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 0.67582 0.20363 0.52495 1.00000
  Rb2 Rb 0.32418 0.79637 0.47505 1.00000
  Rb3 Rb 0.17582 0.79637 0.97505 1.00000
  Rb4 Rb 0.82418 0.20363 0.02495 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  P1 P 0.53778 0.84704 0.12463 1.00000
  P2 P 0.96222 0.84704 0.62463 1.00000
  P3 P 0.03778 0.15296 0.37537 1.00000
  P4 P 0.46222 0.15296 0.87537 1.00000
  S1 S 0.92969 0.03908 0.74066 1.00000
  S2 S 0.33537 0.28278 0.94398 1.00000
  S3 S 0.92789 0.44112 0.25813 1.00000
  S4 S 0.07031 0.96092 0.25934 1.00000
  S5 S 0.57031 0.03908 0.24066 1.00000
  S6 S 0.66463 0.71722 0.05602 1.00000
  S7 S 0.57211 0.44112 0.75813 1.00000
  S8 S 0.42789 0.55888 0.24187 1.00000
  S9 S 0.42969 0.96092 0.75934 1.00000
  S10 S 0.83537 0.71722 0.55602 1.00000
  S11 S 0.07211 0.55888 0.74187 1.00000
  S12 S 0.16463 0.28278 0.44398 1.00000
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