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RbYMnS3

Alexandria ALEX

Alex-ID: agm002353663 · Space group: Cmcm (#63)

Basic Information

Formula
RbYMnS3
Alex-ID
agm002353663
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
323.83
ų
Cell a
4.0596
Å
Cell b
7.7335
Å
Cell c
10.6901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYMnS3
Y
2.00 · 16.7%
S
6.00 · 50.0%
Mn
2.00 · 16.7%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7779
eV/atom
Corrected total energy
-79.2997
eV
Raw total energy
-75.3189
eV

Electronic Structure

Indirect band gap
0.4717
eV
Direct band gap
0.8945
eV
DOS at Fermi level
-0.0783
Total magnetisation
10.0002
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

RbYMnS3

Computed at

2019-03-04 22:37:02

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: agm002353663).

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 agm002353663
data_agm002353663
_cell_length_a     4.05964
_cell_length_b     7.73349
_cell_length_c     10.69014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.23213
_cell_volume       323.82864
_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
  Y1 Y 0.00000 1.00000 0.50000 1.00000
  Y2 Y 0.00000 1.00000 0.00000 1.00000
  S1 S 0.38204 0.76441 0.56223 1.00000
  S2 S 0.61797 0.23559 0.43777 1.00000
  S3 S 0.61797 0.23559 0.06223 1.00000
  S4 S 0.05552 0.11138 0.75000 1.00000
  S5 S 0.94449 0.88862 0.25000 1.00000
  S6 S 0.38204 0.76441 0.93777 1.00000
  Mn1 Mn 0.46273 0.92613 0.75000 1.00000
  Mn2 Mn 0.53728 0.07386 0.25000 1.00000
  Rb1 Rb 0.25916 0.51779 0.25000 1.00000
  Rb2 Rb 0.74085 0.48221 0.75000 1.00000
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