Ti2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-854025 · Space group: P1 (#1)
Basic Information
Formula
Ti2N2O
MP-ID
mp-854025
Elements
3
Sites
40
Density
4.3304
g/cm³
Volume
428.70
ų
Cell a
8.2140
Å
Cell b
8.2277
Å
Cell c
8.2318
Å
α Angle
109.56
°
β Angle
109.42
°
γ Angle
109.35
°
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 |
|---|---|---|---|
| 13.17 | 6.7232 | 5.1 | (0,1,-1) |
| 13.17 | 6.7227 | 27.5 | (0,1,0) |
| 13.18 | 6.7173 | 19.7 | (1,0,0) |
| 18.67 | 4.7535 | 4.8 | (1,1,-1) |
| 18.68 | 4.7504 | 1.5 | (1,-1,1) |
| 18.70 | 4.7462 | 1.2 | (1,-1,-1) |
| 22.91 | 3.8823 | 27.2 | (1,1,0) |
| 22.91 | 3.8817 | 24.6 | (0,1,-2) |
| 22.91 | 3.8815 | 6.6 | (0,2,-1) |
| 22.93 | 3.8784 | 23.2 | (1,0,-2) |
| 22.93 | 3.8777 | 8.8 | (1,-2,1) |
| 22.95 | 3.8751 | 16.6 | (2,0,-1) |
| 22.97 | 3.8712 | 8.8 | (2,-1,-1) |
| 26.52 | 3.3616 | 11.4 | (0,2,-2) |
| 26.52 | 3.3614 | 3.0 | (0,2,0) |
| 26.54 | 3.3586 | 2.6 | (2,0,0) |
| 26.56 | 3.3560 | 12.2 | (2,0,-2) |
| 29.71 | 3.0074 | 9.1 | (1,2,-1) |
| 29.71 | 3.0070 | 25.0 | (1,2,-2) |
| 29.73 | 3.0054 | 21.5 | (2,1,-1) |
| 29.73 | 3.0054 | 2.6 | (1,-2,2) |
| 29.74 | 3.0045 | 30.7 | (2,1,-2) |
| 29.74 | 3.0038 | 4.1 | (2,-1,1) |
| 29.74 | 3.0037 | 3.0 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
1.16546
eV/atom
Energy/atom
-6.31764
eV/atom
Energy above Hull
3.3555
eV/atom
Uncorrected Energy
-6.1802
eV/atom
Volume/atom
10.72
ų
c/a Ratio
1.0022
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0797
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.004850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.400
Element Family
3d-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
0.0445
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
37.815%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8134
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-160.000
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
Ti-rich Multi-Component
Matrix Element
Ti · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-854025
Reference Citation
The crystal structure and related material properties of Ti2N2O were obtained from the Materials Project database (MP-ID: mp-854025, 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_Ti2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21402500
_cell_length_b 8.22768947
_cell_length_c 8.23181676
_cell_angle_alpha 109.55984444
_cell_angle_beta 109.42252621
_cell_angle_gamma 109.34800533
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2N2O
_chemical_formula_sum 'Ti16 N16 O8'
_cell_volume 428.69869567
_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
Ti Ti0 1 0.46930900 0.47258700 0.51858100 1.0
Ti Ti1 1 0.47634400 0.68192700 0.28700600 1.0
Ti Ti2 1 0.70503100 0.45522500 0.25083600 1.0
Ti Ti3 1 0.79043000 0.03056700 0.75655300 1.0
Ti Ti4 1 0.18134300 0.23466000 0.03294900 1.0
Ti Ti5 1 0.16650200 0.71705300 0.53547500 1.0
Ti Ti6 1 0.02838400 0.01763800 0.48641500 1.0
Ti Ti7 1 0.47998300 0.98452300 0.00889000 1.0
Ti Ti8 1 0.05838200 0.35056300 0.20432300 1.0
Ti Ti9 1 0.00949300 0.51376800 0.98873300 1.0
Ti Ti10 1 0.94447200 0.65676000 0.79892100 1.0
Ti Ti11 1 0.81695500 0.27204400 0.46469100 1.0
Ti Ti12 1 0.83131400 0.78221000 0.96372000 1.0
Ti Ti13 1 0.29859900 0.54686600 0.74662700 1.0
Ti Ti14 1 0.20590100 0.95792300 0.24812400 1.0
Ti Ti15 1 0.53611100 0.32842400 0.70349600 1.0
N N16 1 0.90693200 0.17925200 0.04292100 1.0
N N17 1 0.28320400 0.55947200 0.49003100 1.0
N N18 1 0.53016400 0.75889100 0.00943900 1.0
N N19 1 0.33027300 0.58980900 0.94919000 1.0
N N20 1 0.19520400 0.96789600 0.53943800 1.0
N N21 1 0.80559300 0.02935800 0.45893100 1.0
N N22 1 0.03942000 0.99817800 0.72503200 1.0
N N23 1 0.99366900 0.54500000 0.23215800 1.0
N N24 1 0.66940600 0.40135400 0.05428700 1.0
N N25 1 0.26375200 0.31472500 0.73024300 1.0
N N26 1 0.46369200 0.23779700 0.99344200 1.0
N N27 1 0.31601400 0.82532100 0.72463500 1.0
N N28 1 0.49948900 0.50997500 0.22613700 1.0
N N29 1 0.71769200 0.44341300 0.50844800 1.0
N N30 1 0.05971700 0.82307600 0.45135400 1.0
N N31 1 0.09785000 0.81862000 0.95688000 1.0
O O32 1 0.94082000 0.18027500 0.54761700 1.0
O O33 1 0.49976900 0.49602300 0.77532300 1.0
O O34 1 0.68218000 0.17516500 0.27589400 1.0
O O35 1 0.73882100 0.68733300 0.26888600 1.0
O O36 1 0.00484900 0.45424800 0.76984600 1.0
O O37 1 0.96066700 0.99971900 0.27274400 1.0
O O38 1 0.67834600 0.22137300 0.77662600 1.0
O O39 1 0.32392200 0.78098300 0.22515800 1.0
