Mn(NbS2)2

Alexandria ALEX

Alex-ID: agm005248070 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Mn(NbS2)2

Alex-ID

agm005248070

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

480.11

Å³

Cell a

3.3568

Cell b

10.8501

Cell c

13.1821

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(NbS2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.3001

eV/atom

Formation energy

-1.1048

eV/atom

Corrected total energy

-214.2096

Raw total energy

-203.5942

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0312

DOS at Fermi level

11.7141

Total magnetisation

18.5405

μB

Additional Information

Prototype ID

AB2C4_681_spg62

Decomposition

Mn(NbS2)3 Mn

Computed at

2023-05-12 08:42:31.366151

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: agm005248070).

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 agm005248070
data_agm005248070
_cell_length_a     3.35681
_cell_length_b     10.85006
_cell_length_c     13.18212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.11328
_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
  Mn1 Mn 0.25000 0.76905 0.84073 1.00000
  Mn2 Mn 0.25000 0.26905 0.65927 1.00000
  Mn3 Mn 0.75000 0.23095 0.15927 1.00000
  Mn4 Mn 0.75000 0.73095 0.34073 1.00000
  Nb1 Nb 0.25000 0.53813 0.08438 1.00000
  Nb2 Nb 0.25000 0.03813 0.41562 1.00000
  Nb3 Nb 0.75000 0.46187 0.91562 1.00000
  Nb4 Nb 0.75000 0.96187 0.58438 1.00000
  Nb5 Nb 0.25000 0.61867 0.60358 1.00000
  Nb6 Nb 0.25000 0.11867 0.89642 1.00000
  Nb7 Nb 0.75000 0.38133 0.39642 1.00000
  Nb8 Nb 0.75000 0.88133 0.10358 1.00000
  S1 S 0.25000 0.82493 0.49659 1.00000
  S2 S 0.25000 0.32493 0.00341 1.00000
  S3 S 0.75000 0.17507 0.50341 1.00000
  S4 S 0.75000 0.67507 0.99659 1.00000
  S5 S 0.25000 0.73820 0.19190 1.00000
  S6 S 0.25000 0.23820 0.30810 1.00000
  S7 S 0.75000 0.26180 0.80810 1.00000
  S8 S 0.75000 0.76180 0.69190 1.00000
  S9 S 0.25000 0.55911 0.41393 1.00000
  S10 S 0.25000 0.05911 0.08607 1.00000
  S11 S 0.75000 0.44089 0.58607 1.00000
  S12 S 0.75000 0.94089 0.91393 1.00000
  S13 S 0.25000 0.54413 0.79151 1.00000
  S14 S 0.25000 0.04413 0.70849 1.00000
  S15 S 0.75000 0.45587 0.20849 1.00000
  S16 S 0.75000 0.95587 0.29151 1.00000

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