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NaNbN2

Elasticity Data ELA

MP-ID: mp-7017 · Space group: R-3m (#166)

Basic Information

Formula
NaNbN2
MP-ID
mp-7017
Elements
3
Sites
4
Density
4.9454
g/cm³
Volume
48.32
ų
Cell a
5.9290
Å
Cell b
5.9290
Å
Cell c
5.9290
Å
α Angle
30.75
°
β Angle
30.75
°
γ Angle
30.75
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.70 5.6443 100.0 (1,1,1)
31.71 2.8221 25.6 (2,2,2)
33.33 2.6884 32.0 (1,0,0)
34.60 2.5921 54.8 (1,1,0)
39.34 2.2901 29.9 (1,1,2)
39.34 2.2901 59.8 (2,1,1)
42.60 2.1221 11.6 (2,2,1)
48.38 1.8814 2.1 (3,3,3)
50.47 1.8084 5.4 (2,2,3)
50.47 1.8084 10.8 (3,2,2)
54.95 1.6711 19.0 (3,2,3)
54.95 1.6711 9.5 (3,3,2)
58.73 1.5721 25.8 (1,0,-1)
61.20 1.5144 9.6 (2,0,1)
61.20 1.5144 4.8 (2,1,0)
64.84 1.4379 3.9 (3,3,4)
64.84 1.4379 7.7 (4,3,3)
66.23 1.4111 4.5 (4,4,4)
68.30 1.3734 11.5 (3,1,2)
68.30 1.3734 5.8 (3,2,1)
69.23 1.3571 3.9 (1,1,-1)
69.99 1.3442 7.5 (2,0,0)
70.24 1.3400 4.2 (4,3,4)
70.24 1.3400 2.1 (4,4,3)
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Energy Properties

Formation Energy/atom
-0.88414
eV/atom
Energy/atom
-7.91404
eV/atom
Energy above Hull
0.0134
eV/atom
Uncorrected Energy
-12.5659
eV/atom
Volume/atom
12.08
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.827
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
129.459
GPa
GVRH
85.619
GPa
Young's Modulus E
210.460
GPa
Poisson Ratio ν
0.229
Pugh Ratio K/G
1.512
Vickers Hardness Est.
13.653
GPa
Ductility
Ductile
Anisotropy
1.490
Lame λ
72.380
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4900
Homogeneous Poisson ν
0.2290
Debye Temperature
597.8
K
Sound Velocity
4,608.3
m/s
Homogeneity
0.2290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7017
Reference Citation

The crystal structure and related material properties of NaNbN2 were obtained from the Materials Project database (MP-ID: mp-7017, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92898129
_cell_length_b   5.92898129
_cell_length_c   5.92898172
_cell_angle_alpha   30.75167410
_cell_angle_beta   30.75167410
_cell_angle_gamma   30.75167689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbN2
_chemical_formula_sum   'Na1 Nb1 N2'
_cell_volume   48.32136866
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  -0.00000000  1.0
  N  N2  1  0.73214882  0.73214882  0.73214882  1.0
  N  N3  1  0.26785118  0.26785118  0.26785118  1.0
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