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Mn4NbSn3N8

Alexandria ALEX

Alex-ID: agm047116012 · Space group: R-3m (#166)

Basic Information

Formula
Mn4NbSn3N8
Alex-ID
agm047116012
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.01
ų
Cell a
6.3704
Å
Cell b
6.3704
Å
Cell c
6.3704
Å
α angle
61.02
°
β angle
61.02
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4NbSn3N8
Mn
4.00 · 25.0%
Nb
1.00 · 6.3%
Sn
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4064
eV/atom
Formation energy
-0.0219
eV/atom
Corrected total energy
-122.7270
eV
Raw total energy
-122.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7100
Total magnetisation
18.0900
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Nb5N6 MnN Sn SnN

Computed at

2024-10-15 13:09:56.722024

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: agm047116012).

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 agm047116012
data_agm047116012
_cell_length_a     6.37038
_cell_length_b     6.37038
_cell_length_c     6.37038
_cell_angle_alpha  61.02189
_cell_angle_beta   61.02189
_cell_angle_gamma  61.02189
_cell_volume       187.00874
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24278 0.24278 0.75345 1.00000
  N2 N 0.24278 0.75345 0.24278 1.00000
  N3 N 0.25228 0.25228 0.25228 1.00000
  N4 N 0.75345 0.24278 0.24278 1.00000
  N5 N 0.24655 0.75722 0.75722 1.00000
  N6 N 0.74772 0.74772 0.74772 1.00000
  N7 N 0.75722 0.24655 0.75722 1.00000
  N8 N 0.75722 0.75722 0.24655 1.00000
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