Zr2N
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1014265 · Space group: P4_2/mnm (#136)
Basic Information
Formula
Zr2N
MP-ID
mp-1014265
Elements
2
Sites
6
Density
6.7317
g/cm³
Volume
96.92
ų
Cell a
5.4130
Å
Cell b
5.4130
Å
Cell c
3.3078
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.24 | 3.8276 | 4.9 | (1,1,0) |
| 31.70 | 2.8225 | 7.4 | (1,0,1) |
| 33.10 | 2.7065 | 43.1 | (2,0,0) |
| 35.88 | 2.5027 | 100.0 | (1,1,1) |
| 37.14 | 2.4208 | 29.6 | (2,1,0) |
| 46.49 | 1.9535 | 10.3 | (2,1,1) |
| 47.51 | 1.9138 | 15.3 | (2,2,0) |
| 55.47 | 1.6565 | 2.9 | (2,2,1) |
| 55.57 | 1.6539 | 9.1 | (0,0,2) |
| 58.25 | 1.5840 | 18.9 | (3,0,1) |
| 60.94 | 1.5203 | 18.6 | (3,1,1) |
| 61.79 | 1.5013 | 2.9 | (3,2,0) |
| 66.22 | 1.4113 | 11.5 | (2,0,2) |
| 68.65 | 1.3671 | 11.5 | (3,2,1) |
| 68.74 | 1.3656 | 9.2 | (2,1,2) |
| 69.46 | 1.3533 | 1.7 | (4,0,0) |
| 71.92 | 1.3129 | 11.2 | (4,1,0) |
| 74.35 | 1.2759 | 2.7 | (3,3,0) |
| 76.06 | 1.2514 | 7.0 | (2,2,2) |
| 80.73 | 1.1904 | 1.8 | (3,3,1) |
| 85.41 | 1.1367 | 4.7 | (4,2,1) |
| 87.82 | 1.1116 | 2.2 | (3,2,2) |
Energy Properties
Formation Energy/atom
-1.41073
eV/atom
Energy/atom
-19.62017
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6202
eV/atom
Volume/atom
16.15
ų
c/a Ratio
0.6111
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
174.788
GPa
GVRH
88.758
GPa
Young's Modulus E
227.727
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.969
Vickers Hardness Est.
9.485
GPa
Ductility
Brittle
Anisotropy
1.727
Lame λ
115.616
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.913
Family
Zr-based Alloy
Matrix Element
Zr · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7270
Homogeneous Poisson ν
0.2830
Debye Temperature
476.5
K
Sound Velocity
4,047.2
m/s
Homogeneity
0.2830
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014265
Reference Citation
The crystal structure and related material properties of Zr2N were obtained from the Materials Project database (MP-ID: mp-1014265, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41300273
_cell_length_b 5.41300273
_cell_length_c 3.30778919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N
_chemical_formula_sum 'Zr4 N2'
_cell_volume 96.92020316
_cell_formula_units_Z 2
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 0.29612546 0.29612546 0.00000000 1.0
Zr Zr1 1 0.70387354 0.70387354 0.00000000 1.0
Zr Zr2 1 0.79612546 0.20387554 0.50000100 1.0
Zr Zr3 1 0.20387554 0.79612546 0.50000100 1.0
N N4 1 -0.00000000 -0.00000000 -0.00000000 1.0
N N5 1 0.50000000 0.50000000 0.50000100 1.0
