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RbMn3(CrS4)2

Alexandria ALEX

Alex-ID: agm011664566 · Space group: C2/m (#12)

Basic Information

Formula
RbMn3(CrS4)2
Alex-ID
agm011664566
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.64
ų
Cell a
8.9485
Å
Cell b
8.9485
Å
Cell c
8.7668
Å
α angle
75.80
°
β angle
104.20
°
γ angle
157.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn3(CrS4)2
Rb
1.00 · 7.1%
Mn
3.00 · 21.4%
Cr
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.0838
eV/atom
Corrected total energy
-95.9160
eV
Raw total energy
-90.6083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.0665
Total magnetisation
14.8164
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Rb(MnS2)4 Mn(CrS2)2 Rb2MnCrS4 MnS

Computed at

2025-01-22 01:50:06

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: agm011664566).

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 agm011664566
data_agm011664566
_cell_length_a     8.94846
_cell_length_b     8.94846
_cell_length_c     8.76682
_cell_angle_alpha  75.80176
_cell_angle_beta   104.19824
_cell_angle_gamma  157.81707
_cell_volume       256.63872
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.84278 0.15722 0.51406 1.00000
  Mn2 Mn 0.15722 0.84278 0.48594 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.79534 0.20466 0.16776 1.00000
  Cr2 Cr 0.20466 0.79534 0.83224 1.00000
  S1 S 0.92783 0.07217 0.34271 1.00000
  S2 S 0.67005 0.32995 0.98629 1.00000
  S3 S 0.73890 0.26110 0.65510 1.00000
  S4 S 0.58651 0.41349 0.33559 1.00000
  S5 S 0.41349 0.58651 0.66441 1.00000
  S6 S 0.07217 0.92783 0.65729 1.00000
  S7 S 0.26110 0.73890 0.34490 1.00000
  S8 S 0.32995 0.67005 0.01371 1.00000
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