Zr2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-787745 · Space group: P1 (#1)
Basic Information
Formula
Zr2N2O
MP-ID
mp-787745
Elements
3
Sites
40
Density
5.5889
g/cm³
Volume
538.28
ų
Cell a
8.8668
Å
Cell b
8.8762
Å
Cell c
8.8782
Å
α Angle
109.66
°
β Angle
109.36
°
γ Angle
109.34
°
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 |
|---|---|---|---|
| 12.20 | 7.2533 | 16.0 | (1,0,0) |
| 12.21 | 7.2476 | 15.7 | (0,1,0) |
| 12.23 | 7.2393 | 2.0 | (1,0,-1) |
| 21.21 | 4.1886 | 12.2 | (1,1,0) |
| 21.21 | 4.1881 | 11.6 | (0,1,-2) |
| 21.22 | 4.1877 | 6.1 | (0,2,-1) |
| 21.23 | 4.1855 | 9.8 | (1,-2,1) |
| 21.24 | 4.1833 | 5.8 | (2,0,-1) |
| 21.25 | 4.1804 | 13.2 | (1,0,-2) |
| 21.28 | 4.1756 | 7.5 | (2,-1,-1) |
| 24.54 | 3.6283 | 10.4 | (0,2,-2) |
| 24.55 | 3.6267 | 1.5 | (2,0,0) |
| 24.57 | 3.6238 | 3.1 | (0,2,0) |
| 24.59 | 3.6197 | 2.0 | (2,0,-2) |
| 27.49 | 3.2451 | 17.0 | (1,2,-2) |
| 27.49 | 3.2448 | 10.5 | (1,2,-1) |
| 27.49 | 3.2447 | 2.7 | (1,-2,2) |
| 27.49 | 3.2443 | 8.5 | (2,1,-1) |
| 27.50 | 3.2438 | 1.7 | (2,-1,1) |
| 27.51 | 3.2426 | 17.4 | (2,1,-2) |
| 27.56 | 3.2362 | 2.9 | (1,-2,-1) |
| 27.58 | 3.2340 | 2.8 | (2,-1,-2) |
| 30.18 | 2.9608 | 100.0 | (1,1,1) |
| 30.20 | 2.9594 | 41.7 | (1,1,-3) |
Energy Properties
Formation Energy/atom
1.07037
eV/atom
Energy/atom
-6.67362
eV/atom
Energy above Hull
3.3899
eV/atom
Uncorrected Energy
-6.5362
eV/atom
Volume/atom
13.46
ų
c/a Ratio
1.0013
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2313
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002290
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-787745
Reference Citation
The crystal structure and related material properties of Zr2N2O were obtained from the Materials Project database (MP-ID: mp-787745, 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 8.86681000
_cell_length_b 8.87617378
_cell_length_c 8.87817098
_cell_angle_alpha 109.65738107
_cell_angle_beta 109.36006578
_cell_angle_gamma 109.33705866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2N2O
_chemical_formula_sum 'Zr16 N16 O8'
_cell_volume 538.28007234
_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 0.46453200 0.70864600 0.24945200 1.0
Zr Zr1 1 0.01011700 0.01727400 0.48985100 1.0
Zr Zr2 1 0.78806800 0.82247400 0.96799700 1.0
Zr Zr3 1 0.70551400 0.16756900 0.53620900 1.0
Zr Zr4 1 0.69172500 0.46989400 0.28071900 1.0
Zr Zr5 1 0.68264700 0.96687700 0.78099900 1.0
Zr Zr6 1 0.99863100 0.49755500 0.00203600 1.0
Zr Zr7 1 0.95161500 0.20377000 0.25474300 1.0
Zr Zr8 1 0.03306000 0.77504900 0.75753300 1.0
Zr Zr9 1 0.51356100 0.02031000 0.98826300 1.0
Zr Zr10 1 0.50680600 0.50233300 0.50241800 1.0
Zr Zr11 1 0.32128300 0.04481100 0.21232600 1.0
Zr Zr12 1 0.31595100 0.53328200 0.71292600 1.0
Zr Zr13 1 0.22146100 0.18322400 0.03634700 1.0
Zr Zr14 1 0.27990700 0.81907600 0.46670200 1.0
Zr Zr15 1 0.53882000 0.29040600 0.74899900 1.0
N N16 1 0.97559400 0.20481800 0.53507500 1.0
N N17 1 0.25656400 0.48446900 0.98385700 1.0
N N18 1 0.55800200 0.28671600 0.48633300 1.0
N N19 1 0.79943100 0.07371000 0.96999900 1.0
N N20 1 0.21754400 0.68300100 0.77373000 1.0
N N21 1 0.58492700 0.32189000 0.95054200 1.0
N N22 1 0.82570500 0.06365100 0.45051900 1.0
N N23 1 0.29693200 0.24713700 0.73825800 1.0
N N24 1 0.77570300 0.31146200 0.22998900 1.0
N N25 1 0.19196500 0.92398800 0.03407100 1.0
N N26 1 0.74677600 0.51948900 0.01289600 1.0
N N27 1 0.43934500 0.71117400 0.51285900 1.0
N N28 1 0.81367100 0.29900000 0.72988400 1.0
N N29 1 0.50963700 0.49686600 0.23014600 1.0
N N30 1 0.99665900 0.96090800 0.27289500 1.0
N N31 1 0.02499400 0.79701200 0.46610800 1.0
O O32 1 0.99416800 0.03088400 0.73063000 1.0
O O33 1 0.49149400 0.50177700 0.77084800 1.0
O O34 1 0.18513500 0.69627200 0.27329700 1.0
O O35 1 0.42318500 0.68160800 0.04490500 1.0
O O36 1 0.69897500 0.75274200 0.26238000 1.0
O O37 1 0.17357000 0.93432800 0.55033500 1.0
O O38 1 0.45883800 0.00600700 0.76562700 1.0
O O39 1 0.53748700 0.98854200 0.23729700 1.0
