Ti2TcNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865878 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2TcNi

MP-ID

mp-865878

Elements

Sites

Density

7.4562

g/cm³

Volume

56.22

Å³

Cell a

4.2999

Cell b

4.2999

Cell c

4.2999

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 9)

2θ	d (Å)	I	hkl
25.37	3.5109	4.9	(1,1,1)
29.38	3.0405	9.9	(1,1,0)
42.03	2.1500	100.0	(2,1,1)
49.73	1.8335	2.4	(2,1,0)
52.10	1.7554	2.9	(2,2,2)
60.94	1.5203	15.5	(2,2,0)
67.09	1.3951	1.0	(3,2,2)
69.08	1.3598	3.7	(3,2,1)
76.79	1.2413	30.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.47978

eV/atom

Energy/atom

-8.46272

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4465

eV/atom

Volume/atom

14.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0032

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

168.312

GPa

G_VRH

73.802

GPa

Young's Modulus E

193.172

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.281

Vickers Hardness Est.

6.439

GPa

Ductility

Brittle

Anisotropy

0.016

Lame λ

119.111

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.9929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.926%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1825

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0160

Homogeneous Poisson ν

0.3090

Debye Temperature

511.1

Sound Velocity

3,518.1

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaadntpe aaadttku aaaehmya aaaettbp aaafcmwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865878

Reference Citation

The crystal structure and related material properties of Ti2TcNi were obtained from the Materials Project database (MP-ID: mp-865878, 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_Ti2TcNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29993471
_cell_length_b   4.29993471
_cell_length_c   4.29993471
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcNi
_chemical_formula_sum   'Ti2 Tc1 Ni1'
_cell_volume   56.21737789
_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
  Ti  Ti0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ti  Ti1  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc2  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni3  1  0.25000000  0.25000000  0.25000000  1.0

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