MnNb3S20

Alexandria ALEX

Alex-ID: agm008243643 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

MnNb3S20

Alex-ID

agm008243643

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

572.26

Å³

Cell a

7.4794

Cell b

7.4794

Cell c

23.4641

α angle

90.00

β angle

90.00

γ angle

154.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnNb3S20

1.00 · 4.2%

3.00 · 12.5%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.1383

eV/atom

Formation energy

-0.8594

eV/atom

Corrected total energy

-142.5525

Raw total energy

-129.2833

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0037

DOS at Fermi level

6.6743

Total magnetisation

-3.4914

μB

Additional Information

Prototype ID

AB3C20_1_spg38

Decomposition

Nb2S9 MnS2 NbS18

Computed at

2024-04-11 01:42:23.957494

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: agm008243643).

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 agm008243643
data_agm008243643
_cell_length_a     7.47944
_cell_length_b     7.47944
_cell_length_c     23.46411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.15313
_cell_volume       572.26382
_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 0.63970 0.36030 0.00000 1.00000
  Nb1 Nb 0.73448 0.26552 0.50000 1.00000
  Nb2 Nb 0.30872 0.69128 0.75383 1.00000
  Nb3 Nb 0.30872 0.69128 0.24617 1.00000
  S1 S 0.04040 0.95960 0.95627 1.00000
  S2 S 0.12157 0.87843 0.45656 1.00000
  S3 S 0.90700 0.09300 0.80868 1.00000
  S4 S 0.93043 0.06957 0.27727 1.00000
  S5 S 0.04040 0.95960 0.04373 1.00000
  S6 S 0.12157 0.87843 0.54344 1.00000
  S7 S 0.93043 0.06957 0.72273 1.00000
  S8 S 0.90700 0.09300 0.19132 1.00000
  S9 S 0.68425 0.31575 0.73567 1.00000
  S10 S 0.68425 0.31575 0.26433 1.00000
  S11 S 0.25847 0.74153 0.00000 1.00000
  S12 S 0.36047 0.63953 0.50000 1.00000
  S13 S 0.74617 0.25383 0.90307 1.00000
  S14 S 0.81123 0.18877 0.40042 1.00000
  S15 S 0.20717 0.79283 0.84510 1.00000
  S16 S 0.24650 0.75350 0.34756 1.00000
  S17 S 0.74617 0.25383 0.09693 1.00000
  S18 S 0.81123 0.18877 0.59958 1.00000
  S19 S 0.24650 0.75350 0.65244 1.00000
  S20 S 0.20717 0.79283 0.15490 1.00000

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