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Hf5N5O2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761032 · Space group: C2/m (#12)

Basic Information

Formula
Hf5N5O2
MP-ID
mp-761032
Elements
3
Sites
12
Density
11.7608
g/cm³
Volume
140.41
ų
Cell a
5.4307
Å
Cell b
5.4307
Å
Cell c
9.1171
Å
α Angle
75.17
°
β Angle
75.17
°
γ Angle
32.81
°
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
17.66 5.0208 2.1 (1,1,0)
20.21 4.3933 4.9 (0,0,2)
22.62 3.9309 1.2 (1,1,-1)
30.40 2.9403 100.0 (1,1,-2)
30.47 2.9337 33.6 (1,0,0)
30.52 2.9289 4.3 (0,0,3)
30.97 2.8872 98.7 (1,1,3)
31.39 2.8502 23.6 (1,0,1)
32.93 2.7197 53.1 (1,0,-1)
34.44 2.6043 65.6 (2,2,1)
35.44 2.5326 30.1 (1,0,2)
38.19 2.3564 16.0 (1,0,-2)
39.31 2.2921 24.8 (2,1,1)
39.86 2.2615 12.7 (2,1,0)
39.89 2.2598 2.0 (2,2,-1)
41.49 2.1767 42.8 (2,1,2)
41.85 2.1585 8.9 (1,0,3)
43.06 2.1006 35.3 (2,1,-1)
45.43 1.9964 2.8 (1,0,-3)
46.08 1.9700 14.7 (2,1,3)
46.19 1.9655 3.1 (2,2,-2)
48.48 1.8777 5.8 (2,1,-2)
49.53 1.8403 2.5 (1,1,-4)
49.89 1.8280 19.0 (1,0,4)
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Energy Properties

Formation Energy/atom
-2.22676
eV/atom
Energy/atom
-10.67453
eV/atom
Energy above Hull
0.1899
eV/atom
Uncorrected Energy
-10.5600
eV/atom
Volume/atom
11.70
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
0.0070
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.417
Element Family
5d-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
0.1022
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.774%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9245
smaller = more stable mixing
VEC
4.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-90.278
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
C
Score
0.333
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.417

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-761032
Reference Citation

The crystal structure and related material properties of Hf5N5O2 were obtained from the Materials Project database (MP-ID: mp-761032, 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_Hf5N5O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43065267
_cell_length_b   5.43065267
_cell_length_c   9.11705535
_cell_angle_alpha   75.17307713
_cell_angle_beta   75.17307713
_cell_angle_gamma   32.80971378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5N5O2
_chemical_formula_sum   'Hf5 N5 O2'
_cell_volume   140.41340168
_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
  Hf  Hf0  1  0.88595400  0.88595400  0.42335300  1.0
  Hf  Hf1  1  0.29772300  0.29772300  0.80693100  1.0
  Hf  Hf2  1  0.70227700  0.70227700  0.19306900  1.0
  Hf  Hf3  1  0.11404600  0.11404600  0.57664700  1.0
  Hf  Hf4  1  0.00000000  0.00000000  0.00000000  1.0
  N  N5  1  0.50000000  0.50000000  0.50000000  1.0
  N  N6  1  0.34471800  0.34471800  0.05189400  1.0
  N  N7  1  0.26146200  0.26146200  0.35209300  1.0
  N  N8  1  0.73853800  0.73853800  0.64790700  1.0
  N  N9  1  0.65528200  0.65528200  0.94810600  1.0
  O  O10  1  0.95500900  0.95500900  0.78711700  1.0
  O  O11  1  0.04499100  0.04499100  0.21288300  1.0
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