ZrN
Traditional Materials TRAMP-ID: mp-1009885 · Space group: F-43m (#216)
Basic Information
Formula
ZrN
MP-ID
mp-1009885
Elements
2
Sites
2
Density
5.6228
g/cm³
Volume
31.08
ų
Cell a
3.5290
Å
Cell b
3.5290
Å
Cell c
3.5290
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.04 | 2.8814 | 100.0 | (1,1,1) |
| 35.99 | 2.4954 | 35.7 | (1,1,0) |
| 51.81 | 1.7645 | 42.1 | (2,1,1) |
| 61.64 | 1.5048 | 39.4 | (2,2,1) |
| 64.70 | 1.4407 | 8.8 | (2,2,2) |
| 76.32 | 1.2477 | 6.2 | (2,2,0) |
| 84.65 | 1.1450 | 15.8 | (3,2,2) |
| 87.39 | 1.1160 | 11.9 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.65355
eV/atom
Energy/atom
-17.59282
eV/atom
Energy above Hull
0.3220
eV/atom
Uncorrected Energy
-9.7998
eV/atom
Volume/atom
15.54
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
0.0035
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009885
Reference Citation
The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1009885, 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_ZrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52899883
_cell_length_b 3.52899883
_cell_length_c 3.52899883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrN
_chemical_formula_sum 'Zr1 N1'
_cell_volume 31.07703261
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.25000000 0.25000000 0.25000000 1.0
