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NaMn3(NbN2)4

Alexandria ALEX

Alex-ID: agm045239666 · Space group: R-3m (#166)

Basic Information

Formula
NaMn3(NbN2)4
Alex-ID
agm045239666
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.47
ų
Cell a
6.3013
Å
Cell b
6.3013
Å
Cell c
6.3013
Å
α angle
59.39
°
β angle
59.39
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn3(NbN2)4
Na
1.00 · 6.3%
Mn
3.00 · 18.8%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
-0.7120
eV/atom
Corrected total energy
-144.1191
eV
Raw total energy
-144.1191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
6.0959
Total magnetisation
11.9765
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 NaNbN2 Mn2N MnN

Computed at

2024-08-08 02:56:44.043426

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: agm045239666).

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 agm045239666
data_agm045239666
_cell_length_a     6.30134
_cell_length_b     6.30134
_cell_length_c     6.30134
_cell_angle_alpha  59.38976
_cell_angle_beta   59.38976
_cell_angle_gamma  59.38976
_cell_volume       174.46576
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  N1 N 0.25906 0.74955 0.25906 1.00000
  N2 N 0.74955 0.25906 0.25906 1.00000
  N3 N 0.24844 0.24844 0.24844 1.00000
  N4 N 0.25906 0.25906 0.74955 1.00000
  N5 N 0.74094 0.74094 0.25045 1.00000
  N6 N 0.75156 0.75156 0.75156 1.00000
  N7 N 0.25045 0.74094 0.74094 1.00000
  N8 N 0.74094 0.25045 0.74094 1.00000
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