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Mn3(NbSe3)4

Alexandria ALEX

Alex-ID: agm003376993 · Space group: Im-3 (#204)

Basic Information

Formula
Mn3(NbSe3)4
Alex-ID
agm003376993
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
454.61
ų
Cell a
8.3899
Å
Cell b
8.3899
Å
Cell c
8.3899
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(NbSe3)4
Mn
3.00 · 15.8%
Nb
4.00 · 21.1%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-118.8257
eV
Raw total energy
-118.8257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5307
Total magnetisation
13.9187
μB

Additional Information

Prototype ID

A3B4C12_9_spg204

Decomposition

Mn(NbSe2)4 MnSe2

Computed at

2022-02-09 00:50:00.411486

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: agm003376993).

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 agm003376993
data_agm003376993
_cell_length_a     8.38986
_cell_length_b     8.38986
_cell_length_c     8.38986
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       454.61355
_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 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.68767 0.50959 0.82193 1.00000
  Se2 Se 0.31233 0.49041 0.17807 1.00000
  Se3 Se 0.31233 0.13426 0.82193 1.00000
  Se4 Se 0.50959 0.82193 0.68767 1.00000
  Se5 Se 0.82193 0.31233 0.13426 1.00000
  Se6 Se 0.17807 0.31233 0.49041 1.00000
  Se7 Se 0.13426 0.82193 0.31233 1.00000
  Se8 Se 0.17807 0.68767 0.86574 1.00000
  Se9 Se 0.68767 0.86574 0.17807 1.00000
  Se10 Se 0.49041 0.17807 0.31233 1.00000
  Se11 Se 0.82193 0.68767 0.50959 1.00000
  Se12 Se 0.86574 0.17807 0.68767 1.00000
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