Basic Information
Formula
Na3N
MP-ID
mp-999496
Elements
2
Sites
4
Density
1.6620
g/cm³
Volume
82.91
ų
Cell a
4.4850
Å
Cell b
4.4850
Å
Cell c
4.7592
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.64 | 4.7592 | 80.7 | (0,0,0,1) |
| 22.90 | 3.8841 | 7.0 | (1,-1,0,0) |
| 22.90 | 3.8841 | 13.9 | (1,0,-1,0) |
| 29.69 | 3.0092 | 38.2 | (1,-1,0,1) |
| 29.69 | 3.0092 | 76.4 | (1,0,-1,1) |
| 37.81 | 2.3796 | 60.5 | (0,0,0,2) |
| 40.21 | 2.2425 | 100.0 | (2,-1,-1,0) |
| 40.21 | 2.2425 | 50.0 | (1,1,-2,0) |
| 44.66 | 2.0291 | 4.5 | (1,0,-1,2) |
| 44.67 | 2.0286 | 26.4 | (2,-1,-1,1) |
| 44.67 | 2.0286 | 13.2 | (1,1,-2,1) |
| 46.78 | 1.9420 | 1.2 | (2,0,-2,0) |
| 50.78 | 1.7981 | 26.7 | (2,0,-2,1) |
| 56.38 | 1.6320 | 97.9 | (2,-1,-1,2) |
| 58.15 | 1.5864 | 2.6 | (0,0,0,3) |
| 63.33 | 1.4686 | 13.2 | (1,0,-1,3) |
| 66.67 | 1.4028 | 7.4 | (3,-2,-1,1) |
| 66.67 | 1.4028 | 14.8 | (3,-1,-2,1) |
| 73.06 | 1.2951 | 6.8 | (2,-1,-1,3) |
| 73.09 | 1.2947 | 6.5 | (3,-3,0,0) |
| 73.09 | 1.2947 | 12.9 | (3,0,-3,0) |
| 76.21 | 1.2493 | 1.9 | (3,-3,0,1) |
| 76.21 | 1.2493 | 3.9 | (3,0,-3,1) |
| 77.73 | 1.2286 | 2.2 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.25203
eV/atom
Energy/atom
-4.70329
eV/atom
Energy above Hull
0.3077
eV/atom
Uncorrected Energy
-2.8019
eV/atom
Volume/atom
20.73
ų
c/a Ratio
1.0612
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
27.127
GPa
GVRH
13.547
GPa
Young's Modulus E
34.841
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.002
Vickers Hardness Est.
1.077
GPa
Ductility
Brittle
Anisotropy
0.926
Lame λ
18.096
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.250
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9260
Homogeneous Poisson ν
0.2860
Debye Temperature
344.9
K
Sound Velocity
3,183.4
m/s
Homogeneity
0.2860
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999496
Reference Citation
The crystal structure and related material properties of Na3N were obtained from the Materials Project database (MP-ID: mp-999496, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Na3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48495255
_cell_length_b 4.48495255
_cell_length_c 4.75923600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000809
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3N
_chemical_formula_sum 'Na3 N1'
_cell_volume 82.90553808
_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 0.66666700 0.33333300 0.00000000 1.0
Na Na1 1 0.33333300 0.66666700 0.00000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
N N3 1 0.00000000 0.00000000 0.00000000 1.0
