Basic Information
Formula
Na3N
MP-ID
mp-999495
Elements
2
Sites
4
Density
2.2113
g/cm³
Volume
62.31
ų
Cell a
4.4499
Å
Cell b
4.4499
Å
Cell c
4.4499
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.50 | 3.6334 | 3.3 | (1,1,1) |
| 28.36 | 3.1466 | 1.9 | (1,1,0) |
| 40.55 | 2.2250 | 100.0 | (2,1,1) |
| 47.94 | 1.8975 | 2.5 | (2,2,1) |
| 58.68 | 1.5733 | 14.5 | (2,2,0) |
| 64.55 | 1.4438 | 1.1 | (3,2,2) |
| 73.76 | 1.2846 | 25.6 | (3,3,2) |
| 87.73 | 1.1125 | 7.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.45183
eV/atom
Energy/atom
-4.50349
eV/atom
Energy above Hull
0.5075
eV/atom
Uncorrected Energy
-2.6021
eV/atom
Volume/atom
15.58
ų
c/a Ratio
1.0000
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
29.531
GPa
GVRH
6.252
GPa
Young's Modulus E
17.520
GPa
Poisson Ratio ν
0.401
Pugh Ratio K/G
4.723
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.013
Lame λ
25.363
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
0.0130
Homogeneous Poisson ν
0.4010
Debye Temperature
226.9
K
Sound Velocity
1,903.7
m/s
Homogeneity
0.4010
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999495
Reference Citation
The crystal structure and related material properties of Na3N were obtained from the Materials Project database (MP-ID: mp-999495, 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 4.44993611
_cell_length_b 4.44993611
_cell_length_c 4.44993611
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3N
_chemical_formula_sum 'Na3 N1'
_cell_volume 62.30836128
_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
Na Na1 1 0.25000000 0.25000000 0.25000000 1.0
Na Na2 1 0.75000000 0.75000000 0.75000000 1.0
N N3 1 0.00000000 0.00000000 0.00000000 1.0
