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NaNb(MoN3)2

Alexandria ALEX

Alex-ID: agm016831365 · Space group: C2/c (#15)

Basic Information

Formula
NaNb(MoN3)2
Alex-ID
agm016831365
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.83
ų
Cell a
7.0812
Å
Cell b
7.0812
Å
Cell c
6.0479
Å
α angle
76.00
°
β angle
76.00
°
γ angle
82.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb(MoN3)2
Na
2.00 · 10.0%
Nb
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.5697
eV/atom
Corrected total energy
-172.9265
eV
Raw total energy
-172.9265
eV

Electronic Structure

Indirect band gap
0.9200
eV
Direct band gap
1.2190
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

NaNbN2 MoN2

Computed at

2024-08-08 02:31:29.456267

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: agm016831365).

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 agm016831365
data_agm016831365
_cell_length_a     7.08124
_cell_length_b     7.08124
_cell_length_c     6.04788
_cell_angle_alpha  75.99816
_cell_angle_beta   75.99816
_cell_angle_gamma  82.89399
_cell_volume       284.82672
_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 0.29977 0.70023 0.25000 1.00000
  Na2 Na 0.70023 0.29977 0.75000 1.00000
  Nb1 Nb 0.90722 0.09278 0.25000 1.00000
  Nb2 Nb 0.09278 0.90722 0.75000 1.00000
  Mo1 Mo 0.80666 0.62363 0.22324 1.00000
  Mo2 Mo 0.37637 0.19334 0.27676 1.00000
  Mo3 Mo 0.19334 0.37637 0.77676 1.00000
  Mo4 Mo 0.62363 0.80666 0.72324 1.00000
  N1 N 0.98813 0.81583 0.12390 1.00000
  N2 N 0.18417 0.01187 0.37610 1.00000
  N3 N 0.01187 0.18417 0.87610 1.00000
  N4 N 0.81583 0.98813 0.62390 1.00000
  N5 N 0.91483 0.37088 0.25756 1.00000
  N6 N 0.62912 0.08517 0.24244 1.00000
  N7 N 0.08517 0.62912 0.74244 1.00000
  N8 N 0.37088 0.91483 0.75756 1.00000
  N9 N 0.63459 0.65839 0.02123 1.00000
  N10 N 0.34161 0.36541 0.47877 1.00000
  N11 N 0.36541 0.34161 0.97877 1.00000
  N12 N 0.65839 0.63459 0.52123 1.00000
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