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RbMnZnS3

Alexandria ALEX

Alex-ID: agm002353672 · Space group: Cmcm (#63)

Basic Information

Formula
RbMnZnS3
Alex-ID
agm002353672
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.12
ų
Cell a
3.7118
Å
Cell b
7.6238
Å
Cell c
10.2055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnZnS3
Zn
2.00 · 16.7%
Mn
2.00 · 16.7%
S
6.00 · 50.0%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.1116
eV/atom
Corrected total energy
-60.9341
eV
Raw total energy
-56.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4358
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rb(MnS2)4 Rb7(MnS2)5 ZnS

Computed at

2019-03-04 23:10:22

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: agm002353672).

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 agm002353672
data_agm002353672
_cell_length_a     3.71176
_cell_length_b     7.62381
_cell_length_c     10.20545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.07892
_cell_volume       280.11664
_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
  Zn1 Zn 0.53013 0.06032 0.25000 1.00000
  Zn2 Zn 0.46987 0.93968 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.60484 0.20990 0.04877 1.00000
  S2 S 0.06308 0.12621 0.75000 1.00000
  S3 S 0.60484 0.20990 0.45123 1.00000
  S4 S 0.93692 0.87379 0.25000 1.00000
  S5 S 0.39516 0.79010 0.95123 1.00000
  S6 S 0.39516 0.79010 0.54877 1.00000
  Rb1 Rb 0.25389 0.50758 0.25000 1.00000
  Rb2 Rb 0.74611 0.49242 0.75000 1.00000
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