Zr2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-787816 · Space group: P1 (#1)
Basic Information
Formula
Zr2N2O
MP-ID
mp-787816
Elements
3
Sites
40
Density
5.5870
g/cm³
Volume
538.46
ų
Cell a
8.8651
Å
Cell b
8.8799
Å
Cell c
8.8803
Å
α Angle
109.49
°
β Angle
109.35
°
γ Angle
109.52
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 12.21 | 7.2495 | 17.4 | (0,1,0) |
| 12.22 | 7.2435 | 19.1 | (1,0,0) |
| 12.23 | 7.2393 | 4.5 | (1,0,-1) |
| 21.21 | 4.1892 | 13.0 | (0,1,-2) |
| 21.22 | 4.1871 | 10.3 | (1,-2,1) |
| 21.23 | 4.1857 | 10.5 | (1,0,-2) |
| 21.23 | 4.1848 | 4.5 | (0,2,-1) |
| 21.24 | 4.1838 | 11.1 | (1,1,0) |
| 21.24 | 4.1829 | 2.3 | (1,1,-2) |
| 21.26 | 4.1800 | 12.9 | (2,-1,-1) |
| 21.27 | 4.1778 | 7.7 | (2,0,-1) |
| 24.55 | 3.6258 | 14.6 | (0,2,-2) |
| 24.56 | 3.6247 | 2.9 | (0,2,0) |
| 24.58 | 3.6218 | 2.1 | (2,0,0) |
| 27.49 | 3.2450 | 3.0 | (1,-2,2) |
| 27.51 | 3.2428 | 1.9 | (2,-1,1) |
| 27.51 | 3.2427 | 2.3 | (1,-2,-1) |
| 27.53 | 3.2400 | 3.7 | (2,-1,-2) |
| 27.53 | 3.2396 | 7.9 | (1,2,-1) |
| 27.53 | 3.2396 | 17.4 | (1,2,-2) |
| 27.55 | 3.2375 | 7.0 | (2,1,-1) |
| 27.56 | 3.2369 | 12.8 | (2,1,-2) |
| 30.19 | 2.9607 | 100.0 | (1,1,1) |
| 30.19 | 2.9601 | 35.9 | (1,1,-3) |
Energy Properties
Formation Energy/atom
1.48690
eV/atom
Energy/atom
-6.25708
eV/atom
Energy above Hull
3.8065
eV/atom
Uncorrected Energy
-6.2249
eV/atom
Volume/atom
13.46
ų
c/a Ratio
1.0017
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0917
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0869
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.915%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9148
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-89.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.406
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-787816
Reference Citation
The crystal structure and related material properties of Zr2N2O were obtained from the Materials Project database (MP-ID: mp-787816, 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_Zr2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86510800
_cell_length_b 8.87993602
_cell_length_c 8.88031519
_cell_angle_alpha 109.49253680
_cell_angle_beta 109.35391917
_cell_angle_gamma 109.51957377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr16 N16 O8'
_cell_volume 538.46144133
_cell_formula_units_Z 8
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 0.50461000 0.50246400 0.49892600 1.0
Zr Zr1 1 0.79663300 0.82736100 0.95582300 1.0
Zr Zr2 1 0.18806000 0.46639100 0.78009300 1.0
Zr Zr3 1 0.82317700 0.03929200 0.70839600 1.0
Zr Zr4 1 0.95529400 0.70312100 0.75685000 1.0
Zr Zr5 1 0.46978400 0.21822900 0.75014100 1.0
Zr Zr6 1 0.28512800 0.82359900 0.46445900 1.0
Zr Zr7 1 0.99063700 0.47944900 0.01042500 1.0
Zr Zr8 1 0.00338400 0.00716400 0.49074900 1.0
Zr Zr9 1 0.49664800 0.01307800 0.99797500 1.0
Zr Zr10 1 0.72574800 0.18132600 0.53221200 1.0
Zr Zr11 1 0.02717000 0.27941100 0.25458900 1.0
Zr Zr12 1 0.53949700 0.79030400 0.24629500 1.0
Zr Zr13 1 0.83255600 0.54351600 0.21339300 1.0
Zr Zr14 1 0.18709200 0.97634900 0.28211200 1.0
Zr Zr15 1 0.19180300 0.16059500 0.04644200 1.0
N N16 1 0.02919500 0.98510500 0.74036000 1.0
N N17 1 0.70604700 0.67237500 0.27828800 1.0
N N18 1 0.49938300 0.96572400 0.77379500 1.0
N N19 1 0.08010700 0.31651100 0.45592900 1.0
N N20 1 0.01500500 0.50029300 0.72630000 1.0
N N21 1 0.32393400 0.31268200 0.22550900 1.0
N N22 1 0.99202900 0.50514000 0.27234200 1.0
N N23 1 0.06473900 0.29249100 0.98322400 1.0
N N24 1 0.31243300 0.04911200 0.95760200 1.0
N N25 1 0.91993400 0.68331300 0.54509000 1.0
N N26 1 0.69307700 0.92241100 0.53438500 1.0
N N27 1 0.50029400 0.02976300 0.22778400 1.0
N N28 1 0.48412600 0.21270800 0.02976700 1.0
N N29 1 0.28101300 0.31209800 0.73012000 1.0
N N30 1 0.79261000 0.25287300 0.23851000 1.0
N N31 1 0.95796100 0.00386000 0.26596400 1.0
O O32 1 0.20438100 0.75417400 0.76043400 1.0
O O33 1 0.52829200 0.80009300 0.96475800 1.0
O O34 1 0.29954800 0.07332700 0.46970500 1.0
O O35 1 0.67733400 0.93701400 0.04754900 1.0
O O36 1 0.74634100 0.47519500 0.48898300 1.0
O O37 1 0.93937100 0.71338600 0.01183200 1.0
O O38 1 0.68759100 0.69789100 0.77021000 1.0
O O39 1 0.24803200 0.52081200 0.51268000 1.0
