Ta2TiN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019270 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ta2TiN3

MP-ID

mp-1019270

Elements

Sites

Density

10.6953

g/cm³

Volume

70.14

Å³

Cell a

5.2536

Cell b

5.2536

Cell c

2.9345

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.51	4.5498	18.2	(1,-1,0,0)
19.51	4.5498	36.3	(1,0,-1,0)
30.46	2.9345	20.7	(0,0,0,1)
34.13	2.6268	100.0	(2,-1,-1,0)
36.43	2.4661	49.6	(1,0,-1,1)
39.62	2.2749	3.8	(2,0,-2,0)
46.39	1.9572	58.6	(2,-1,-1,1)
50.78	1.7979	28.5	(2,0,-2,1)
53.27	1.7197	5.3	(3,-1,-2,0)
53.27	1.7197	2.6	(2,1,-3,0)
61.10	1.5166	18.9	(3,0,-3,0)
62.61	1.4837	6.9	(3,-2,-1,1)
62.61	1.4837	13.8	(3,-1,-2,1)
63.39	1.4673	6.9	(0,0,0,2)
67.02	1.3964	4.0	(1,0,-1,2)
69.81	1.3473	5.9	(3,-3,0,1)
69.81	1.3473	11.7	(3,0,-3,1)
71.88	1.3134	9.4	(4,-2,-2,0)
71.88	1.3134	4.7	(2,2,-4,0)
74.00	1.2810	21.6	(2,-1,-1,2)
75.31	1.2619	1.9	(4,-1,-3,0)
77.40	1.2330	1.5	(2,0,-2,2)
80.04	1.1988	6.4	(4,-2,-2,1)
80.04	1.1988	3.2	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.07944

eV/atom

Energy/atom

-23.99738

eV/atom

Energy above Hull

0.4739

eV/atom

Uncorrected Energy

-10.3164

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

0.5586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0159

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

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

0.0895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7635

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-136.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.318

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (5)

aaadcnil aaadmejt aaadvzkk aaaeskyl aaafbqwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019270

Reference Citation

The crystal structure and related material properties of Ta2TiN3 were obtained from the Materials Project database (MP-ID: mp-1019270, 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_Ta2TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25364472
_cell_length_b   5.25364472
_cell_length_c   2.93449500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiN3
_chemical_formula_sum   'Ta2 Ti1 N3'
_cell_volume   70.14316630
_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  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.00000000  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

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