Ti2CoTc

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862911 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2CoTc

MP-ID

mp-862911

Elements

Sites

Density

7.5251

g/cm³

Volume

55.76

Å³

Cell a

4.2881

Cell b

4.2881

Cell c

4.2881

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 18)

2θ	d (Å)	I	hkl
25.44	3.5012	6.6	(1,1,1)
25.44	3.5012	2.2	(1,0,0)
29.46	3.0322	14.0	(1,1,0)
42.15	2.1441	100.0	(2,1,1)
42.15	2.1441	50.0	(1,0,-1)
49.87	1.8285	3.3	(2,2,1)
49.87	1.8285	1.1	(0,2,1)
52.26	1.7506	1.0	(2,2,2)
52.26	1.7506	3.0	(2,0,0)
61.13	1.5161	15.4	(2,2,0)
61.13	1.5161	7.7	(0,2,2)
67.30	1.3913	1.1	(1,0,-2)
69.29	1.3560	2.6	(3,2,1)
69.29	1.3560	1.7	(1,3,2)
77.04	1.2379	7.5	(3,3,2)
77.04	1.2379	18.7	(2,3,3)
77.04	1.2379	15.0	(3,1,0)
77.04	1.2379	3.7	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.50158

eV/atom

Energy/atom

-16.77018

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7702

eV/atom

Volume/atom

13.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2540

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004560

μB/Å³

Elastic Properties

K_VRH

187.175

GPa

G_VRH

91.654

GPa

Young's Modulus E

236.379

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.042

Vickers Hardness Est.

9.192

GPa

Ductility

Brittle

Anisotropy

0.230

Lame λ

126.072

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

1.2472

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.647%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1751

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.000

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

0.2300

Homogeneous Poisson ν

0.2900

Debye Temperature

567.1

Sound Velocity

3,893.1

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaachuiu aaadusbo aaaehekb aaaetrvc aaafcmzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862911

Reference Citation

The crystal structure and related material properties of Ti2CoTc were obtained from the Materials Project database (MP-ID: mp-862911, 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_Ti2CoTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28812037
_cell_length_b   4.28812037
_cell_length_c   4.28812037
_cell_angle_alpha   59.99999989
_cell_angle_beta   59.99998871
_cell_angle_gamma   59.99998871
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoTc
_chemical_formula_sum   'Ti2 Co1 Tc1'
_cell_volume   55.75525821
_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
  Co  Co2  1  0.25000000  0.25000000  0.25000000  1.0
  Tc  Tc3  1  0.75000100  0.75000100  0.75000100  1.0

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