Basic Information
Formula
TaTi2N3
MP-ID
mp-1019273
Elements
3
Sites
6
Density
8.3629
g/cm³
Volume
63.28
ų
Cell a
5.0348
Å
Cell b
5.0348
Å
Cell c
2.8826
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.37 | 4.3603 | 65.2 | (1,0,-1,0) |
| 31.02 | 2.8826 | 9.5 | (0,0,0,1) |
| 35.66 | 2.5174 | 56.7 | (2,-1,-1,0) |
| 35.66 | 2.5174 | 28.4 | (1,1,-2,0) |
| 37.40 | 2.4046 | 100.0 | (1,0,-1,1) |
| 41.42 | 2.1802 | 24.2 | (2,0,-2,0) |
| 47.98 | 1.8961 | 4.3 | (2,-1,-1,1) |
| 47.98 | 1.8961 | 2.1 | (1,1,-2,1) |
| 52.64 | 1.7388 | 55.2 | (2,0,-2,1) |
| 55.78 | 1.6480 | 10.8 | (3,-1,-2,0) |
| 64.07 | 1.4534 | 5.1 | (3,-3,0,0) |
| 64.07 | 1.4534 | 10.1 | (3,0,-3,0) |
| 64.67 | 1.4413 | 6.5 | (0,0,0,2) |
| 65.21 | 1.4307 | 39.7 | (3,-1,-2,1) |
| 68.58 | 1.3685 | 6.1 | (1,0,-1,2) |
| 72.89 | 1.2978 | 1.5 | (3,0,-3,1) |
| 75.54 | 1.2587 | 8.1 | (4,-2,-2,0) |
| 75.54 | 1.2587 | 4.1 | (2,2,-4,0) |
| 76.10 | 1.2508 | 12.2 | (2,-1,-1,2) |
| 76.10 | 1.2508 | 6.1 | (1,1,-2,2) |
| 79.21 | 1.2093 | 2.8 | (4,-1,-3,0) |
| 79.21 | 1.2093 | 1.4 | (3,1,-4,0) |
| 79.76 | 1.2023 | 2.3 | (2,-2,0,2) |
| 79.76 | 1.2023 | 4.5 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-1.22158
eV/atom
Energy/atom
-18.19718
eV/atom
Energy above Hull
0.5264
eV/atom
Uncorrected Energy
-9.7850
eV/atom
Volume/atom
10.55
ų
c/a Ratio
0.5725
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0721
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7568
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-143.111
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019273
Reference Citation
The crystal structure and related material properties of TaTi2N3 were obtained from the Materials Project database (MP-ID: mp-1019273, 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_TaTi2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03483251
_cell_length_b 5.03483251
_cell_length_c 2.88255500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000665
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaTi2N3
_chemical_formula_sum 'Ta1 Ti2 N3'
_cell_volume 63.28171784
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.66666700 0.33333300 0.50000000 1.0
Ti Ti2 1 0.33333300 0.66666700 0.50000000 1.0
N N3 1 0.50000000 0.50000000 0.00000000 1.0
N N4 1 0.50000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.00000000 1.0
