Ti2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-787808 · Space group: P1 (#1)
Basic Information
Formula
Ti2N2O
MP-ID
mp-787808
Elements
3
Sites
40
Density
4.3400
g/cm³
Volume
427.75
ų
Cell a
8.2110
Å
Cell b
8.2224
Å
Cell c
8.2225
Å
α Angle
109.61
°
β Angle
109.41
°
γ Angle
109.32
°
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 |
|---|---|---|---|
| 13.18 | 6.7192 | 1.3 | (0,1,-1) |
| 13.18 | 6.7175 | 27.1 | (0,1,0) |
| 13.18 | 6.7163 | 29.9 | (1,0,0) |
| 18.67 | 4.7529 | 2.0 | (1,1,-1) |
| 18.69 | 4.7474 | 1.1 | (1,-1,1) |
| 18.72 | 4.7393 | 1.2 | (1,-1,-1) |
| 22.92 | 3.8808 | 31.7 | (1,1,0) |
| 22.92 | 3.8797 | 10.8 | (0,2,-1) |
| 22.94 | 3.8775 | 16.6 | (0,1,-2) |
| 22.95 | 3.8754 | 10.2 | (1,-2,1) |
| 22.95 | 3.8743 | 7.9 | (2,0,-1) |
| 22.96 | 3.8729 | 23.3 | (1,0,-2) |
| 22.99 | 3.8680 | 7.4 | (2,-1,-1) |
| 26.53 | 3.3596 | 17.2 | (0,2,-2) |
| 26.54 | 3.3588 | 5.9 | (0,2,0) |
| 26.54 | 3.3581 | 3.5 | (2,0,0) |
| 26.58 | 3.3532 | 3.9 | (2,0,-2) |
| 29.71 | 3.0066 | 14.5 | (1,2,-1) |
| 29.72 | 3.0060 | 29.5 | (1,2,-2) |
| 29.73 | 3.0052 | 10.4 | (2,1,-1) |
| 29.74 | 3.0036 | 24.0 | (2,1,-2) |
| 29.75 | 3.0033 | 4.7 | (1,-2,2) |
| 29.76 | 3.0025 | 2.7 | (2,-1,1) |
| 29.78 | 2.9997 | 4.8 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
1.31075
eV/atom
Energy/atom
-6.17235
eV/atom
Energy above Hull
3.5008
eV/atom
Uncorrected Energy
-6.0350
eV/atom
Volume/atom
10.69
ų
c/a Ratio
1.0014
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0888
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000210
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-787808
Reference Citation
The crystal structure and related material properties of Ti2N2O were obtained from the Materials Project database (MP-ID: mp-787808, 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 8.21096400
_cell_length_b 8.22237683
_cell_length_c 8.22249689
_cell_angle_alpha 109.60630720
_cell_angle_beta 109.41157774
_cell_angle_gamma 109.31778795
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2N2O
_chemical_formula_sum 'Ti16 N16 O8'
_cell_volume 427.74850680
_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 0.46428700 0.70654900 0.24664400 1.0
Ti Ti1 1 0.00912500 0.02045300 0.48958800 1.0
Ti Ti2 1 0.79294600 0.83618600 0.96193600 1.0
Ti Ti3 1 0.69756600 0.15406100 0.54114800 1.0
Ti Ti4 1 0.67174600 0.96108100 0.78504000 1.0
Ti Ti5 1 0.67896500 0.46299100 0.28879000 1.0
Ti Ti6 1 0.51050400 0.02028700 0.98737600 1.0
Ti Ti7 1 0.50546000 0.50257500 0.50352700 1.0
Ti Ti8 1 0.99708500 0.49476900 0.00384600 1.0
Ti Ti9 1 0.94414000 0.19798400 0.25515100 1.0
Ti Ti10 1 0.03735900 0.77734600 0.75975100 1.0
Ti Ti11 1 0.33541100 0.05134200 0.20590900 1.0
Ti Ti12 1 0.32710800 0.53786100 0.70684400 1.0
Ti Ti13 1 0.28306300 0.83221800 0.46134000 1.0
Ti Ti14 1 0.21925100 0.17430500 0.04215500 1.0
Ti Ti15 1 0.54757400 0.30009800 0.74684300 1.0
N N16 1 0.96481200 0.19069400 0.54245400 1.0
N N17 1 0.25239700 0.47612700 0.98572400 1.0
N N18 1 0.56055900 0.28517100 0.48813100 1.0
N N19 1 0.21545500 0.67521800 0.77605700 1.0
N N20 1 0.80963600 0.08299300 0.96459200 1.0
N N21 1 0.83047400 0.06613400 0.44620700 1.0
N N22 1 0.30812900 0.25461100 0.73334600 1.0
N N23 1 0.59431000 0.32885900 0.94678100 1.0
N N24 1 0.18363700 0.91113100 0.04155800 1.0
N N25 1 0.77933600 0.32097900 0.22650000 1.0
N N26 1 0.43674700 0.71116500 0.51144700 1.0
N N27 1 0.75172800 0.52582000 0.01166500 1.0
N N28 1 0.82278200 0.31090000 0.72621900 1.0
N N29 1 0.50691600 0.49624900 0.22723100 1.0
N N30 1 0.03099000 0.80429400 0.46084100 1.0
N N31 1 0.99632900 0.95412000 0.27593300 1.0
O O32 1 0.99473700 0.03787800 0.72860700 1.0
O O33 1 0.18075300 0.68930800 0.27567700 1.0
O O34 1 0.49066800 0.49892300 0.77364000 1.0
O O35 1 0.68863600 0.74442500 0.26609300 1.0
O O36 1 0.41318600 0.67640100 0.04844000 1.0
O O37 1 0.45152900 0.00272000 0.77103300 1.0
O O38 1 0.17063400 0.93407000 0.55278400 1.0
O O39 1 0.54403600 0.99170500 0.23314900 1.0
