Ti2CoRe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-861641 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2CoRe

MP-ID

mp-861641

Elements

Sites

Density

9.9970

g/cm³

Volume

56.62

Å³

Cell a

4.3105

Cell b

4.3105

Cell c

4.3105

α Angle

59.99

β Angle

59.99

γ Angle

59.99

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 24)

2θ	d (Å)	I	hkl
25.30	3.5198	47.5	(1,1,1)
25.31	3.5191	47.5	(0,1,0)
25.31	3.5191	47.5	(1,0,0)
25.31	3.5191	47.5	(0,0,1)
29.30	3.0478	51.2	(0,1,1)
29.30	3.0478	51.2	(1,0,1)
29.30	3.0477	51.2	(1,1,0)
41.92	2.1553	100.0	(1,2,1)
41.92	2.1553	100.0	(2,1,1)
41.92	2.1552	100.0	(1,1,2)
41.92	2.1550	100.0	(1,-1,0)
41.92	2.1549	100.0	(0,1,-1)
41.92	2.1549	100.0	(1,0,-1)
49.60	1.8381	8.3	(1,2,2)
49.60	1.8380	8.3	(2,2,1)
49.60	1.8380	8.3	(2,1,2)
49.60	1.8379	8.3	(0,2,1)
49.60	1.8379	8.3	(2,0,1)
49.60	1.8379	8.3	(1,2,0)
49.60	1.8378	8.3	(0,1,2)
49.60	1.8378	8.3	(1,0,2)
49.60	1.8378	8.3	(2,1,0)
49.60	1.8378	8.3	(1,-1,-1)
49.60	1.8378	8.3	(1,-1,1)

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Energy Properties

Formation Energy/atom

-0.45053

eV/atom

Energy/atom

-23.33062

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3306

eV/atom

Volume/atom

14.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2872

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005070

μB/Å³

Elastic Properties

K_VRH

190.189

GPa

G_VRH

96.956

GPa

Young's Modulus E

248.620

GPa

Poisson Ratio ν

0.282

Pugh Ratio K/G

1.962

Vickers Hardness Est.

10.208

GPa

Ductility

Brittle

Anisotropy

0.059

Lame λ

125.552

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

0.9561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1751

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.589

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0590

Homogeneous Poisson ν

0.2820

Debye Temperature

427.0

Sound Velocity

3,470.8

m/s

Homogeneity

0.2820

Related Tasks

Related computation task IDs (5)

aaachsol aaadwpkq aaaeijya aaaetifq aaafxfkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861641

Reference Citation

The crystal structure and related material properties of Ti2CoRe were obtained from the Materials Project database (MP-ID: mp-861641, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti2CoRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31049364
_cell_length_b   4.31053461
_cell_length_c   4.31048930
_cell_angle_alpha   59.98990051
_cell_angle_beta   59.99012971
_cell_angle_gamma   59.99083981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoRe
_chemical_formula_sum   'Ti2 Co1 Re1'
_cell_volume   56.62055112
_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  0.00000638  0.00000616  0.00000682  1.0
  Ti  Ti1  1  0.49999206  0.49999265  0.49999315  1.0
  Co  Co2  1  0.24999926  0.24999997  0.25000230  1.0
  Re  Re3  1  0.75000030  0.75000122  0.74999972  1.0

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