Mn(NbSe2)4

Alexandria ALEX

Alex-ID: agm003233643 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula

Mn(NbSe2)4

Alex-ID

agm003233643

Elements

Sites

Space group

P6_3/mmc (#194)

Crystal system

hexagonal

Volume

553.28

Å³

Cell a

7.0114

Cell b

7.0114

Cell c

12.9958

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(NbSe2)4

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8588

eV/atom

Corrected total energy

-177.0755

Raw total energy

-177.0755

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.7003

Total magnetisation

8.2847

μB

Additional Information

Prototype ID

AB4C8_24_spg194

Decomposition

Mn(NbSe2)4

Computed at

2021-12-12 04:16:23.708081

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: agm003233643).

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 agm003233643
data_agm003233643
_cell_length_a     7.01144
_cell_length_b     7.01144
_cell_length_c     12.99577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       553.28295
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.25000 1.00000
  Nb2 Nb 0.00000 0.00000 0.75000 1.00000
  Nb3 Nb 0.50846 0.01693 0.25000 1.00000
  Nb4 Nb 0.98307 0.49154 0.25000 1.00000
  Nb5 Nb 0.50846 0.49154 0.25000 1.00000
  Nb6 Nb 0.49154 0.98307 0.75000 1.00000
  Nb7 Nb 0.01693 0.50846 0.75000 1.00000
  Nb8 Nb 0.49154 0.50846 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.88407 1.00000
  Se2 Se 0.66667 0.33333 0.11593 1.00000
  Se3 Se 0.66667 0.33333 0.38407 1.00000
  Se4 Se 0.33333 0.66667 0.61593 1.00000
  Se5 Se 0.16920 0.83080 0.37717 1.00000
  Se6 Se 0.16920 0.33840 0.37717 1.00000
  Se7 Se 0.66160 0.83080 0.37717 1.00000
  Se8 Se 0.83080 0.16920 0.62283 1.00000
  Se9 Se 0.83080 0.66160 0.62283 1.00000
  Se10 Se 0.33840 0.16920 0.62283 1.00000
  Se11 Se 0.83080 0.16920 0.87717 1.00000
  Se12 Se 0.83080 0.66160 0.87717 1.00000
  Se13 Se 0.33840 0.16920 0.87717 1.00000
  Se14 Se 0.16920 0.83080 0.12283 1.00000
  Se15 Se 0.16920 0.33840 0.12283 1.00000
  Se16 Se 0.66160 0.83080 0.12283 1.00000

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