Navigation

HEAS Data Platform · Materials Science Database

Na3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-999496 · Space group: P6/mmm (#191)

Materials Project API

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)
2θd (Å)Ihkl
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)
Get direct link

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Na · 0.750

Elasticity Features

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

Related computation task IDs (5)
aaadmtxq aaadsnba aaaeuuoo aaafahbw aaafihxe

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

Loading 3D structure…

Style: Ball & Stick
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
Get direct link