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Mn2Nb2S7

Alexandria ALEX

Alex-ID: agm003318697 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Nb2S7
Alex-ID
agm003318697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.68
ų
Cell a
6.5295
Å
Cell b
6.3480
Å
Cell c
6.3480
Å
α angle
112.78
°
β angle
93.99
°
γ angle
93.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Nb2S7
Mn
2.00 · 18.2%
Nb
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
-1.0107
eV/atom
Corrected total energy
-78.4885
eV
Raw total energy
-73.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
4.3473
Total magnetisation
7.8128
μB

Additional Information

Prototype ID

A2B2C7_505_spg12

Decomposition

Mn(NbS2)4 MnS2

Computed at

2022-01-22 14:12:52.846399

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: agm003318697).

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 agm003318697
data_agm003318697
_cell_length_a     6.52947
_cell_length_b     6.34802
_cell_length_c     6.34802
_cell_angle_alpha  112.77595
_cell_angle_beta   93.99049
_cell_angle_gamma  93.99049
_cell_volume       240.67906
_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 0.35112 0.26556 0.26556 1.00000
  Mn2 Mn 0.64888 0.73444 0.73444 1.00000
  Nb1 Nb 1.00000 0.35135 0.64865 1.00000
  Nb2 Nb 0.00000 0.64865 0.35135 1.00000
  S1 S 0.78973 0.95790 0.55753 1.00000
  S2 S 0.21027 0.44247 0.04210 1.00000
  S3 S 0.21027 0.04210 0.44247 1.00000
  S4 S 0.78973 0.55753 0.95790 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
  S6 S 0.27524 0.60240 0.60240 1.00000
  S7 S 0.72476 0.39760 0.39760 1.00000
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