Basic Information
Formula
NaN
MP-ID
mp-1009221
Elements
2
Sites
2
Density
1.9661
g/cm³
Volume
31.25
ų
Cell a
3.5354
Å
Cell b
3.5354
Å
Cell c
3.5354
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 |
|---|---|---|---|
| 30.98 | 2.8867 | 15.3 | (1,1,1) |
| 35.92 | 2.4999 | 100.0 | (1,1,0) |
| 51.71 | 1.7677 | 59.2 | (2,1,1) |
| 61.51 | 1.5075 | 9.1 | (2,2,1) |
| 64.57 | 1.4433 | 17.6 | (2,2,2) |
| 76.16 | 1.2500 | 7.2 | (2,2,0) |
| 84.46 | 1.1470 | 3.2 | (3,2,2) |
| 87.19 | 1.1180 | 18.9 | (3,2,1) |
Energy Properties
Formation Energy/atom
1.23534
eV/atom
Energy/atom
-5.11112
eV/atom
Energy above Hull
1.3467
eV/atom
Uncorrected Energy
-3.5501
eV/atom
Volume/atom
15.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9991
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.063980
μB/ų
Elastic Properties
KVRH
34.757
GPa
GVRH
18.325
GPa
Young's Modulus E
46.758
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.897
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.816
Lame λ
22.540
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Na · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009221
Reference Citation
The crystal structure and related material properties of NaN were obtained from the Materials Project database (MP-ID: mp-1009221, 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_NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53542077
_cell_length_b 3.53542077
_cell_length_c 3.53542077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaN
_chemical_formula_sum 'Na1 N1'
_cell_volume 31.24700010
_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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
