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RbMnNi3S4

Alexandria ALEX

Alex-ID: agm018300591 · Space group: P2_1/m (#11)

Basic Information

Formula
RbMnNi3S4
Alex-ID
agm018300591
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.32
ų
Cell a
5.2516
Å
Cell b
7.3023
Å
Cell c
9.6653
Å
α angle
90.00
°
β angle
105.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnNi3S4
Rb
2.00 · 11.1%
Mn
2.00 · 11.1%
Ni
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.8935
eV/atom
Corrected total energy
-104.0802
eV
Raw total energy
-98.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.6714
Total magnetisation
1.8194
μB

Additional Information

Prototype ID

ABC3D4_20_spg11

Decomposition

MnNi3S4 Rb2Ni3S4 Rb7(MnS2)5 MnNi3

Computed at

2025-01-01 10:11:10

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: agm018300591).

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 agm018300591
data_agm018300591
_cell_length_a     5.25159
_cell_length_b     7.30229
_cell_length_c     9.66527
_cell_angle_alpha  90.00000
_cell_angle_beta   105.41041
_cell_angle_gamma  90.00000
_cell_volume       357.32420
_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 0.18394 0.25000 0.87939 1.00000
  Rb2 Rb 0.81606 0.75000 0.12061 1.00000
  Mn1 Mn 0.34938 0.75000 0.70407 1.00000
  Mn2 Mn 0.65062 0.25000 0.29593 1.00000
  Ni1 Ni 0.74686 0.99772 0.50150 1.00000
  Ni2 Ni 0.85066 0.75000 0.70497 1.00000
  Ni3 Ni 0.14934 0.25000 0.29503 1.00000
  Ni4 Ni 0.25314 0.00228 0.49850 1.00000
  Ni5 Ni 0.25314 0.49772 0.49850 1.00000
  Ni6 Ni 0.74686 0.50228 0.50150 1.00000
  S1 S 0.58965 0.99374 0.69798 1.00000
  S2 S 0.41035 0.49374 0.30202 1.00000
  S3 S 0.58965 0.50626 0.69798 1.00000
  S4 S 0.41035 0.00626 0.30202 1.00000
  S5 S 0.98590 0.25000 0.49090 1.00000
  S6 S 0.01410 0.75000 0.50910 1.00000
  S7 S 0.79699 0.25000 0.10709 1.00000
  S8 S 0.20301 0.75000 0.89291 1.00000
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