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RbTaMnS3

Alexandria ALEX

Alex-ID: agm002353655 · Space group: Cmcm (#63)

Basic Information

Formula
RbTaMnS3
Alex-ID
agm002353655
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.03
ų
Cell a
3.5654
Å
Cell b
7.9281
Å
Cell c
9.4779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTaMnS3
S
6.00 · 50.0%
Mn
2.00 · 16.7%
Rb
2.00 · 16.7%
Ta
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.3031
eV/atom
Corrected total energy
-84.3811
eV
Raw total energy
-80.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
3.0999
Total magnetisation
6.1678
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Ta3MnS6 Rb(MnS)3 Rb3TaS4 Mn

Computed at

2019-03-04 22:16:44

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: agm002353655).

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 agm002353655
data_agm002353655
_cell_length_a     3.56538
_cell_length_b     7.92810
_cell_length_c     9.47787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.00791
_cell_volume       261.03277
_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
  S1 S 0.38730 0.77479 0.55014 1.00000
  S2 S 0.61271 0.22521 0.44986 1.00000
  S3 S 0.61271 0.22521 0.05014 1.00000
  S4 S 0.06592 0.13233 0.75000 1.00000
  S5 S 0.93409 0.86767 0.25000 1.00000
  S6 S 0.38730 0.77479 0.94986 1.00000
  Mn1 Mn 0.46953 0.93985 0.75000 1.00000
  Mn2 Mn 0.53049 0.06015 0.25000 1.00000
  Rb1 Rb 0.25277 0.50550 0.25000 1.00000
  Rb2 Rb 0.74724 0.49450 0.75000 1.00000
  Ta1 Ta 0.00001 0.00000 0.50000 1.00000
  Ta2 Ta 0.00001 0.00000 0.00000 1.00000
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