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Na3(MnS2)2

Alexandria ALEX

Alex-ID: agm005642158 · Space group: C2/c (#15)

Basic Information

Formula
Na3(MnS2)2
Alex-ID
agm005642158
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.22
ų
Cell a
6.4578
Å
Cell b
7.9157
Å
Cell c
7.9157
Å
α angle
76.48
°
β angle
88.57
°
γ angle
88.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(MnS2)2
Na
6.00 · 33.3%
Mn
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1532
eV/atom
Corrected total energy
-98.3703
eV
Raw total energy
-93.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.7908
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

A2B3C4_622_spg15

Decomposition

Na3(MnS2)2

Computed at

2023-06-27 11:13:15.532014

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: agm005642158).

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 agm005642158
data_agm005642158
_cell_length_a     6.45785
_cell_length_b     7.91565
_cell_length_c     7.91565
_cell_angle_alpha  76.47988
_cell_angle_beta   88.57400
_cell_angle_gamma  88.57400
_cell_volume       393.22241
_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
  Na1 Na 0.04213 0.24803 0.98594 1.00000
  Na2 Na 0.45787 0.01406 0.75197 1.00000
  Na3 Na 0.95787 0.75197 0.01406 1.00000
  Na4 Na 0.54213 0.98594 0.24803 1.00000
  Na5 Na 0.75000 0.39238 0.60762 1.00000
  Na6 Na 0.25000 0.60762 0.39238 1.00000
  Mn1 Mn 0.59679 0.41905 0.17399 1.00000
  Mn2 Mn 0.90321 0.82601 0.58095 1.00000
  Mn3 Mn 0.40321 0.58095 0.82601 1.00000
  Mn4 Mn 0.09679 0.17399 0.41905 1.00000
  S1 S 0.50850 0.28878 0.94547 1.00000
  S2 S 0.99150 0.05453 0.71122 1.00000
  S3 S 0.49150 0.71122 0.05453 1.00000
  S4 S 0.00850 0.94547 0.28878 1.00000
  S5 S 0.93570 0.42850 0.26103 1.00000
  S6 S 0.56430 0.73897 0.57150 1.00000
  S7 S 0.06430 0.57150 0.73897 1.00000
  S8 S 0.43570 0.26103 0.42850 1.00000
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