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Rb2NaMnS4

Alexandria ALEX

Alex-ID: agm017495981 · Space group: Fddd (#70)

Basic Information

Formula
Rb2NaMnS4
Alex-ID
agm017495981
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
504.70
ų
Cell a
7.5008
Å
Cell b
7.5008
Å
Cell c
11.8603
Å
α angle
83.04
°
β angle
96.96
°
γ angle
51.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaMnS4
Rb
4.00 · 25.0%
Na
2.00 · 12.5%
Mn
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.2148
eV/atom
Corrected total energy
-77.3041
eV
Raw total energy
-71.9965
eV

Electronic Structure

Indirect band gap
0.7152
eV
Direct band gap
0.7367
eV
DOS at Fermi level
-0.2596
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2S5 Na2MnS3 Rb3MnS4 Na2S

Computed at

2025-01-21 05:08:11

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: agm017495981).

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 agm017495981
data_agm017495981
_cell_length_a     7.50081
_cell_length_b     7.50081
_cell_length_c     11.86030
_cell_angle_alpha  83.03733
_cell_angle_beta   96.96267
_cell_angle_gamma  51.91901
_cell_volume       504.70471
_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 0.55597 0.19390 0.61167 1.00000
  Rb2 Rb 0.80610 0.44403 0.11167 1.00000
  Rb3 Rb 0.44403 0.80610 0.38833 1.00000
  Rb4 Rb 0.19390 0.55597 0.88833 1.00000
  Na1 Na 0.87510 0.87510 0.25000 1.00000
  Na2 Na 0.12490 0.12490 0.75000 1.00000
  Mn1 Mn 0.37510 0.37510 0.25000 1.00000
  Mn2 Mn 0.62490 0.62490 0.75000 1.00000
  S1 S 0.76594 0.29618 0.85734 1.00000
  S2 S 0.23406 0.70382 0.14266 1.00000
  S3 S 0.59126 0.84630 0.85726 1.00000
  S4 S 0.70382 0.23406 0.35734 1.00000
  S5 S 0.40874 0.15370 0.14274 1.00000
  S6 S 0.15370 0.40874 0.35726 1.00000
  S7 S 0.29618 0.76594 0.64266 1.00000
  S8 S 0.84630 0.59126 0.64274 1.00000
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