Hf2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-858629 · Space group: P1 (#1)
Basic Information
Formula
Hf2N2O
MP-ID
mp-858629
Elements
3
Sites
40
Density
10.3905
g/cm³
Volume
512.67
ų
Cell a
8.7050
Å
Cell b
8.7206
Å
Cell c
8.7506
Å
α Angle
109.61
°
β Angle
109.34
°
γ Angle
109.26
°
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 |
|---|---|---|---|
| 12.40 | 7.1387 | 6.3 | (0,1,-1) |
| 12.41 | 7.1328 | 11.6 | (0,1,0) |
| 12.41 | 7.1318 | 16.0 | (1,0,0) |
| 12.43 | 7.1203 | 8.3 | (1,0,-1) |
| 17.58 | 5.0437 | 1.0 | (1,1,-1) |
| 21.52 | 4.1284 | 10.3 | (0,1,-2) |
| 21.55 | 4.1233 | 9.0 | (1,1,0) |
| 21.56 | 4.1215 | 11.3 | (1,0,-2) |
| 21.56 | 4.1211 | 3.2 | (1,1,-2) |
| 21.59 | 4.1164 | 3.3 | (0,2,-1) |
| 21.61 | 4.1118 | 8.2 | (1,-2,1) |
| 21.63 | 4.1090 | 4.2 | (2,0,-1) |
| 21.67 | 4.1013 | 11.3 | (2,-1,-1) |
| 24.95 | 3.5693 | 13.6 | (0,2,-2) |
| 24.97 | 3.5664 | 1.6 | (0,2,0) |
| 24.97 | 3.5659 | 1.2 | (2,0,0) |
| 25.01 | 3.5602 | 2.3 | (2,0,-2) |
| 27.95 | 3.1928 | 3.6 | (1,-2,2) |
| 27.96 | 3.1910 | 16.7 | (1,2,-2) |
| 27.96 | 3.1910 | 6.9 | (1,2,-1) |
| 27.96 | 3.1909 | 1.5 | (2,-1,1) |
| 27.98 | 3.1892 | 6.2 | (2,1,-1) |
| 27.99 | 3.1877 | 8.2 | (2,1,-2) |
| 28.00 | 3.1865 | 2.1 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
1.25009
eV/atom
Energy/atom
-7.05769
eV/atom
Energy above Hull
3.7645
eV/atom
Uncorrected Energy
-6.9203
eV/atom
Volume/atom
12.82
ų
c/a Ratio
1.0052
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0178
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.400
Element Family
5d-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
0.1095
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.613%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9293
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-83.200
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
0.241
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-858629
Reference Citation
The crystal structure and related material properties of Hf2N2O were obtained from the Materials Project database (MP-ID: mp-858629, 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_Hf2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70498100
_cell_length_b 8.72064336
_cell_length_c 8.75062947
_cell_angle_alpha 109.60956695
_cell_angle_beta 109.34002743
_cell_angle_gamma 109.25589084
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2N2O
_chemical_formula_sum 'Hf16 N16 O8'
_cell_volume 512.67383104
_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
Hf Hf0 1 0.50186600 0.49061500 0.49923600 1.0
Hf Hf1 1 0.28562800 0.82939500 0.46349600 1.0
Hf Hf2 1 0.97304500 0.22221600 0.24928700 1.0
Hf Hf3 1 0.44610700 0.69566800 0.25838300 1.0
Hf Hf4 1 0.22360800 0.17961100 0.03532100 1.0
Hf Hf5 1 0.33587300 0.55954400 0.70626300 1.0
Hf Hf6 1 0.02575600 0.02219300 0.48721100 1.0
Hf Hf7 1 0.00228100 0.51509200 0.99417800 1.0
Hf Hf8 1 0.47811200 0.98647100 0.01187600 1.0
Hf Hf9 1 0.68153300 0.45526300 0.28545000 1.0
Hf Hf10 1 0.31233100 0.03431900 0.21585100 1.0
Hf Hf11 1 0.68072600 0.96343800 0.78527200 1.0
Hf Hf12 1 0.77600500 0.81230200 0.96596000 1.0
Hf Hf13 1 0.53653800 0.28179100 0.74954500 1.0
Hf Hf14 1 0.03679900 0.78818300 0.74909600 1.0
Hf Hf15 1 0.71421600 0.17797300 0.53671900 1.0
N N16 1 0.99501600 0.96710000 0.27180600 1.0
N N17 1 0.78129300 0.30689500 0.22980700 1.0
N N18 1 0.01770800 0.78534500 0.47025400 1.0
N N19 1 0.19196300 0.69966700 0.26825700 1.0
N N20 1 0.42146200 0.68382500 0.04357700 1.0
N N21 1 0.00781200 0.04368500 0.72437500 1.0
N N22 1 0.51562600 0.50648800 0.22587900 1.0
N N23 1 0.81298400 0.04898700 0.45714000 1.0
N N24 1 0.97979300 0.20502900 0.53433400 1.0
N N25 1 0.20946600 0.67207400 0.77807400 1.0
N N26 1 0.74442100 0.51746100 0.01577600 1.0
N N27 1 0.45813100 0.00686100 0.76681900 1.0
N N28 1 0.19586500 0.92686100 0.03167500 1.0
N N29 1 0.58063200 0.32150100 0.95175700 1.0
N N30 1 0.17966600 0.93782800 0.54686500 1.0
N N31 1 0.56484800 0.29299900 0.48450900 1.0
O O32 1 0.30443800 0.26297300 0.73380000 1.0
O O33 1 0.69350900 0.74714200 0.26740000 1.0
O O34 1 0.82324800 0.30845500 0.72585700 1.0
O O35 1 0.41644700 0.69273200 0.52558000 1.0
O O36 1 0.54252100 0.98858800 0.23611600 1.0
O O37 1 0.47219300 0.49106800 0.77885100 1.0
O O38 1 0.26616800 0.48829700 0.97789700 1.0
O O39 1 0.81437200 0.08406600 0.96045000 1.0
