Basic Information
Formula
ZnN
MP-ID
mp-999485
Elements
2
Sites
2
Density
5.6318
g/cm³
Volume
23.42
ų
Cell a
3.2113
Å
Cell b
3.2113
Å
Cell c
3.2113
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.20 | 2.6220 | 100.0 | (1,1,1) |
| 39.69 | 2.2707 | 32.0 | (1,1,0) |
| 57.39 | 1.6056 | 40.8 | (2,1,1) |
| 68.53 | 1.3693 | 35.4 | (2,2,1) |
| 72.04 | 1.3110 | 7.3 | (2,2,2) |
| 85.53 | 1.1354 | 5.9 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.50324
eV/atom
Energy/atom
-8.51644
eV/atom
Energy above Hull
0.5390
eV/atom
Uncorrected Energy
-8.5164
eV/atom
Volume/atom
11.71
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
0.4862
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020760
μB/ų
Elastic Properties
KVRH
135.277
GPa
GVRH
21.899
GPa
Young's Modulus E
62.333
GPa
Poisson Ratio ν
0.423
Pugh Ratio K/G
6.177
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.241
Lame λ
120.678
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-999485
Reference Citation
The crystal structure and related material properties of ZnN were obtained from the Materials Project database (MP-ID: mp-999485, 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 3.21125773
_cell_length_b 3.21125773
_cell_length_c 3.21125773
_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 23.41588044
_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 0.75000000 0.75000000 0.75000000 1.0
