Na5(MnS3)2

Alexandria ALEX

Alex-ID: agm005673467 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(MnS3)2

Alex-ID

agm005673467

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

597.21

Å³

Cell a

6.7258

Cell b

6.7257

Cell c

14.9010

α angle

79.88

β angle

79.88

γ angle

64.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(MnS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0197

eV/atom

Formation energy

-1.1753

eV/atom

Corrected total energy

-129.9551

Raw total energy

-121.9936

Electronic Structure

Indirect band gap

0.0010

Direct band gap

0.0978

DOS at Fermi level

4.4457

Total magnetisation

9.9987

μB

Additional Information

Prototype ID

A2B5C6_125_spg15

Decomposition

Na3(MnS2)5 Na2MnS3 Na6MnS4

Computed at

2023-06-20 05:27:41.750790

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: agm005673467).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673467
data_agm005673467
_cell_length_a     6.72575
_cell_length_b     6.72575
_cell_length_c     14.90101
_cell_angle_alpha  79.87785
_cell_angle_beta   79.87784
_cell_angle_gamma  64.93919
_cell_volume       597.20611
_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 0.69548 0.21598 0.00350 1.00000
  Na2 Na 0.78402 0.30452 0.49650 1.00000
  Na3 Na 0.30452 0.78402 0.99650 1.00000
  Na4 Na 0.21598 0.69548 0.50350 1.00000
  Na5 Na 0.69559 0.98558 0.73634 1.00000
  Na6 Na 0.01442 0.30441 0.76366 1.00000
  Na7 Na 0.30441 0.01442 0.26366 1.00000
  Na8 Na 0.98558 0.69559 0.23634 1.00000
  Na9 Na 0.31817 0.68183 0.75000 1.00000
  Na10 Na 0.68183 0.31817 0.25000 1.00000
  Mn1 Mn 0.35980 0.10201 0.56768 1.00000
  Mn2 Mn 0.89799 0.64020 0.93232 1.00000
  Mn3 Mn 0.64020 0.89799 0.43232 1.00000
  Mn4 Mn 0.10201 0.35980 0.06768 1.00000
  S1 S 0.06721 0.04498 0.62586 1.00000
  S2 S 0.95502 0.93279 0.87414 1.00000
  S3 S 0.93279 0.95502 0.37414 1.00000
  S4 S 0.04498 0.06721 0.12586 1.00000
  S5 S 0.37580 0.34474 0.64369 1.00000
  S6 S 0.65526 0.62420 0.85631 1.00000
  S7 S 0.62420 0.65526 0.35631 1.00000
  S8 S 0.34474 0.37580 0.14369 1.00000
  S9 S 0.64899 0.78431 0.57909 1.00000
  S10 S 0.21569 0.35101 0.92091 1.00000
  S11 S 0.35101 0.21569 0.42091 1.00000
  S12 S 0.78431 0.64899 0.07909 1.00000

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