Basic Information
Formula
Zr3ZnN
MP-ID
mp-1014226
Elements
3
Sites
10
Density
6.8486
g/cm³
Volume
171.22
ų
Cell a
5.9823
Å
Cell b
5.9823
Å
Cell c
8.8891
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
147.44
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.43 | 5.7424 | 1.8 | (1,-1,0) |
| 27.71 | 3.2198 | 2.5 | (1,0,0) |
| 31.15 | 2.8712 | 5.4 | (2,-2,0) |
| 32.78 | 2.7322 | 11.7 | (2,-2,1) |
| 34.05 | 2.6332 | 69.7 | (1,-1,3) |
| 34.39 | 2.6075 | 100.0 | (1,0,2) |
| 35.58 | 2.5229 | 62.8 | (2,-1,0) |
| 37.04 | 2.4270 | 87.6 | (2,-1,1) |
| 37.28 | 2.4117 | 70.6 | (2,-2,2) |
| 40.60 | 2.2223 | 28.0 | (0,0,4) |
| 41.14 | 2.1941 | 7.0 | (2,-1,2) |
| 41.41 | 2.1803 | 40.8 | (1,0,3) |
| 43.91 | 2.0619 | 4.2 | (2,-2,3) |
| 47.32 | 1.9209 | 2.4 | (2,-1,3) |
| 47.50 | 1.9141 | 1.9 | (3,-3,0) |
| 48.00 | 1.8952 | 9.4 | (3,-2,0) |
| 48.66 | 1.8712 | 14.4 | (3,-3,1) |
| 49.86 | 1.8290 | 3.1 | (1,0,4) |
| 52.02 | 1.7580 | 6.5 | (3,-3,2) |
| 52.04 | 1.7574 | 1.1 | (2,-2,4) |
| 52.49 | 1.7433 | 14.5 | (3,-2,2) |
| 53.99 | 1.6983 | 6.6 | (1,-1,5) |
| 54.73 | 1.6772 | 26.0 | (1,1,0) |
| 55.07 | 1.6676 | 10.8 | (2,-1,4) |
Energy Properties
Formation Energy/atom
-1.03014
eV/atom
Energy/atom
-18.28789
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2879
eV/atom
Volume/atom
17.12
ų
c/a Ratio
1.4859
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.600
Element Family
4d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.1225
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.930%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6637
smaller = more stable mixing
VEC
5.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-92.131
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014226
Reference Citation
The crystal structure and related material properties of Zr3ZnN were obtained from the Materials Project database (MP-ID: mp-1014226, 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_Zr3ZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98226859
_cell_length_b 5.98226859
_cell_length_c 8.88907579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.43669426
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3ZnN
_chemical_formula_sum 'Zr6 Zn2 N2'
_cell_volume 171.22108476
_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 0.62635886 0.37364114 0.04905652 1.0
Zr Zr1 1 0.37364114 0.62635886 0.54905652 1.0
Zr Zr2 1 0.37364114 0.62635886 0.95094348 1.0
Zr Zr3 1 0.62635886 0.37364114 0.45094348 1.0
Zr Zr4 1 0.94984712 0.05015288 0.25000000 1.0
Zr Zr5 1 0.05015288 0.94984712 0.75000000 1.0
Zn Zn6 1 0.25533992 0.74466008 0.25000000 1.0
Zn Zn7 1 0.74466008 0.25533992 0.75000000 1.0
N N8 1 -0.00000000 0.00000000 -0.00000000 1.0
N N9 1 -0.00000000 0.00000000 0.50000000 1.0
