Ti2ReNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865728 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2ReNi

MP-ID

mp-865728

Elements

Sites

Density

9.9112

g/cm³

Volume

57.07

Å³

Cell a

4.3216

Cell b

4.3216

Cell c

4.3216

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 10)

2θ	d (Å)	I	hkl
25.24	3.5286	29.5	(1,1,1)
29.22	3.0558	26.1	(1,1,0)
41.80	2.1608	100.0	(2,1,1)
49.46	1.8427	15.4	(2,2,1)
51.82	1.7643	7.7	(2,2,2)
60.60	1.5279	16.1	(2,2,0)
66.71	1.4021	6.6	(3,2,2)
68.68	1.3666	10.2	(3,2,1)
76.33	1.2475	32.0	(3,3,2)
81.91	1.1762	5.2	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.42686

eV/atom

Energy/atom

-8.93167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0198

eV/atom

Volume/atom

14.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8028

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.014070

μB/Å³

Elastic Properties

K_VRH

194.083

GPa

G_VRH

80.092

GPa

Young's Modulus E

211.221

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.423

Vickers Hardness Est.

6.223

GPa

Ductility

Brittle

Anisotropy

0.060

Lame λ

140.688

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

0.9011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1825

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.750

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

0.0600

Homogeneous Poisson ν

0.3190

Debye Temperature

390.6

Sound Velocity

3,182.8

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaachyds aaadwlsj aaaegqsw aaaesihu aaafcwuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865728

Reference Citation

The crystal structure and related material properties of Ti2ReNi were obtained from the Materials Project database (MP-ID: mp-865728, 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_Ti2ReNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32157472
_cell_length_b   4.32157472
_cell_length_c   4.32157472
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReNi
_chemical_formula_sum   'Ti2 Re1 Ni1'
_cell_volume   57.07042165
_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  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Re  Re2  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni3  1  0.25000100  0.25000100  0.25000100  1.0

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