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NaNb3(InN3)2

Alexandria ALEX

Alex-ID: agm030334145 · Space group: C2/m (#12)

Basic Information

Formula
NaNb3(InN3)2
Alex-ID
agm030334145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.04
ų
Cell a
7.4232
Å
Cell b
7.4232
Å
Cell c
6.7740
Å
α angle
71.15
°
β angle
71.15
°
γ angle
24.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb3(InN3)2
Na
1.00 · 8.3%
Nb
3.00 · 25.0%
In
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.5537
eV/atom
Corrected total energy
-91.4268
eV
Raw total energy
-91.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1507
eV
DOS at Fermi level
1.2456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

NaNbN2 Nb5N6 NaN3 In

Computed at

2024-10-22 14:58:35.990300

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: agm030334145).

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 agm030334145
data_agm030334145
_cell_length_a     7.42319
_cell_length_b     7.42319
_cell_length_c     6.77400
_cell_angle_alpha  71.15358
_cell_angle_beta   71.15358
_cell_angle_gamma  24.31076
_cell_volume       145.03853
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.84455 0.84455 0.82323 1.00000
  Nb3 Nb 0.15545 0.15545 0.17677 1.00000
  In1 In 0.83581 0.83581 0.31599 1.00000
  In2 In 0.16419 0.16419 0.68401 1.00000
  N1 N 0.32275 0.32275 0.06444 1.00000
  N2 N 0.66423 0.66423 0.40367 1.00000
  N3 N 0.67725 0.67725 0.93556 1.00000
  N4 N 0.99932 0.99932 0.72426 1.00000
  N5 N 0.00068 0.00068 0.27574 1.00000
  N6 N 0.33577 0.33577 0.59633 1.00000
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