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Zr5N5O2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1101156 · Space group: C2/m (#12)

Basic Information

Formula
Zr5N5O2
MP-ID
mp-1101156
Elements
3
Sites
12
Density
6.2914
g/cm³
Volume
147.32
ų
Cell a
5.5235
Å
Cell b
5.5235
Å
Cell c
9.2596
Å
α Angle
74.94
°
β Angle
74.94
°
γ Angle
32.80
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.39 5.1008 1.9 (1,1,0)
19.92 4.4568 4.7 (0,0,2)
22.30 3.9863 1.7 (1,1,-1)
29.96 2.9828 34.6 (1,0,0)
29.98 2.9801 100.0 (1,1,-2)
30.08 2.9712 3.9 (0,0,3)
30.44 2.9364 96.8 (1,1,3)
30.85 2.8985 20.2 (1,0,1)
32.40 2.7635 45.5 (1,0,-1)
33.84 2.6490 54.9 (2,2,1)
34.84 2.5749 24.5 (1,0,2)
37.59 2.3928 11.6 (1,0,-2)
38.62 2.3313 29.9 (2,1,1)
38.99 2.3098 3.1 (1,1,-3)
39.19 2.2986 16.7 (2,1,0)
39.29 2.2933 1.8 (2,2,-1)
39.50 2.2812 1.6 (1,1,4)
40.48 2.2284 1.3 (0,0,4)
40.74 2.2147 50.5 (2,1,2)
41.15 2.1937 6.8 (1,0,3)
42.37 2.1334 39.6 (2,1,-1)
44.72 2.0264 3.1 (1,0,-3)
45.24 2.0042 17.3 (2,1,3)
45.51 1.9931 2.9 (2,2,-2)
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Energy Properties

Formation Energy/atom
-2.05514
eV/atom
Energy/atom
-9.91562
eV/atom
Energy above Hull
0.1877
eV/atom
Uncorrected Energy
-9.8011
eV/atom
Volume/atom
12.28
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
222.105
GPa
GVRH
117.091
GPa
Young's Modulus E
298.770
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.897
Vickers Hardness Est.
12.340
GPa
Ductility
Brittle
Anisotropy
0.704
Lame λ
144.044
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.417
Element Family
4d-TM
Solute Fraction
0.583
Interstitial Fraction
0.417

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0282
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5483
J/mol·K
Ω Parameter
0.0811
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.070%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9099
smaller = more stable mixing
VEC
4.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-97.222
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9359
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.500
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.417

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7040
Homogeneous Poisson ν
0.2760
Debye Temperature
632.2
K
Sound Velocity
4,804.2
m/s
Homogeneity
0.2760

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101156
Reference Citation

The crystal structure and related material properties of Zr5N5O2 were obtained from the Materials Project database (MP-ID: mp-1101156, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zr5N5O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52347654
_cell_length_b   5.52347654
_cell_length_c   9.25958089
_cell_angle_alpha   74.94477077
_cell_angle_beta   74.94477077
_cell_angle_gamma   32.80053170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5N5O2
_chemical_formula_sum   'Zr5 N5 O2'
_cell_volume   147.31744463
_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  0.88596900  0.88596900  0.42300600  1.0
  Zr  Zr1  1  0.29892700  0.29892700  0.80604900  1.0
  Zr  Zr2  1  0.70107300  0.70107300  0.19395100  1.0
  Zr  Zr3  1  0.11403100  0.11403100  0.57699400  1.0
  Zr  Zr4  1  0.00000000  0.00000000  0.00000000  1.0
  N  N5  1  0.50000000  0.50000000  0.50000000  1.0
  N  N6  1  0.34393500  0.34393500  0.05251900  1.0
  N  N7  1  0.26224200  0.26224200  0.35170800  1.0
  N  N8  1  0.73775800  0.73775800  0.64829200  1.0
  N  N9  1  0.65606500  0.65606500  0.94748100  1.0
  O  O10  1  0.95528100  0.95528100  0.78697000  1.0
  O  O11  1  0.04471900  0.04471900  0.21303000  1.0
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