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Rb2MnPS4

Alexandria ALEX

Alex-ID: agm004769983 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2MnPS4
Alex-ID
agm004769983
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
482.16
ų
Cell a
6.1487
Å
Cell b
7.2903
Å
Cell c
12.2545
Å
α angle
83.93
°
β angle
75.47
°
γ angle
65.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnPS4
Rb
4.00 · 25.0%
Mn
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-1.0251
eV/atom
Corrected total energy
-82.4502
eV
Raw total energy
-77.1425
eV

Electronic Structure

Indirect band gap
0.5057
eV
Direct band gap
0.5057
eV
DOS at Fermi level
-0.0871
Total magnetisation
7.9983
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb2PS3 Rb3PS4 Rb(MnS2)4 MnP

Computed at

2022-07-19 09:19:34.588765

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: agm004769983).

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 agm004769983
data_agm004769983
_cell_length_a     6.14870
_cell_length_b     7.29031
_cell_length_c     12.25450
_cell_angle_alpha  83.92702
_cell_angle_beta   75.47069
_cell_angle_gamma  65.05780
_cell_volume       482.15699
_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 0.17801 0.00000 0.64397 1.00000
  Rb2 Rb 0.82199 1.00000 0.35603 1.00000
  Rb3 Rb 0.57199 0.50000 0.85603 1.00000
  Rb4 Rb 0.92801 0.50000 0.14397 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.31817 0.82009 0.09602 1.00000
  S2 S 0.23429 0.17991 0.90398 1.00000
  S3 S 0.86174 0.82009 0.90398 1.00000
  S4 S 0.58580 0.17991 0.09602 1.00000
  S5 S 0.43183 0.67991 0.40398 1.00000
  S6 S 0.51571 0.32009 0.59602 1.00000
  S7 S 0.88826 0.67991 0.59602 1.00000
  S8 S 0.16420 0.32009 0.40398 1.00000
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