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Na3Mn2NiS6

Alexandria ALEX

Alex-ID: agm004640352 · Space group: C2/m (#12)

Basic Information

Formula
Na3Mn2NiS6
Alex-ID
agm004640352
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.70
ų
Cell a
6.1543
Å
Cell b
6.1543
Å
Cell c
6.8905
Å
α angle
98.54
°
β angle
98.54
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mn2NiS6
Na
3.00 · 25.0%
Mn
2.00 · 16.7%
Ni
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-1.0342
eV/atom
Corrected total energy
-65.2548
eV
Raw total energy
-61.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.0421
Total magnetisation
9.0509
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2MnS3 Na3(MnS2)5 Na6MnS4 MnNi3S4

Computed at

2022-06-27 23:56:29.075515

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: agm004640352).

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 agm004640352
data_agm004640352
_cell_length_a     6.15432
_cell_length_b     6.15432
_cell_length_c     6.89047
_cell_angle_alpha  98.54043
_cell_angle_beta   98.54043
_cell_angle_gamma  120.04598
_cell_volume       215.70249
_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 0.16705 0.83295 0.50000 1.00000
  Na2 Na 0.83295 0.16705 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.33322 0.66678 0.00000 1.00000
  Mn2 Mn 0.66678 0.33322 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93403 0.60192 0.80271 1.00000
  S2 S 0.73379 0.73379 0.19757 1.00000
  S3 S 0.06597 0.39808 0.19729 1.00000
  S4 S 0.60192 0.93403 0.80271 1.00000
  S5 S 0.26621 0.26621 0.80243 1.00000
  S6 S 0.39808 0.06597 0.19729 1.00000
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