Basic Information
Formula
ZnN
MP-ID
mp-999473
Elements
2
Sites
2
Density
6.8210
g/cm³
Volume
19.33
ų
Cell a
3.0126
Å
Cell b
3.0126
Å
Cell c
3.0126
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 36.53 | 2.4598 | 98.1 | (1,0,0) |
| 42.43 | 2.1302 | 100.0 | (1,1,0) |
| 61.57 | 1.5063 | 59.5 | (2,1,1) |
| 73.76 | 1.2846 | 37.9 | (2,2,1) |
| 77.63 | 1.2299 | 18.9 | (2,0,0) |
Energy Properties
Formation Energy/atom
0.55293
eV/atom
Energy/atom
-8.46675
eV/atom
Energy above Hull
0.5887
eV/atom
Uncorrected Energy
-8.4667
eV/atom
Volume/atom
9.67
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
169.406
GPa
GVRH
53.439
GPa
Young's Modulus E
145.064
GPa
Poisson Ratio ν
0.357
Pugh Ratio K/G
3.170
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.027
Lame λ
133.780
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Zn-based Alloy
Matrix Element
Zn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999473
Reference Citation
The crystal structure and related material properties of ZnN were obtained from the Materials Project database (MP-ID: mp-999473, 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_ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01258968
_cell_length_b 3.01258968
_cell_length_c 3.01258968
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnN
_chemical_formula_sum 'Zn1 N1'
_cell_volume 19.33325384
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
