Ti2FeIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-861672 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti2FeIr

MP-ID

mp-861672

Elements

Sites

Density

10.0043

g/cm³

Volume

57.06

Å³

Cell a

4.3214

Cell b

4.3214

Cell c

4.3214

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	3.5284	35.5	(1,1,1)
29.23	3.0557	26.0	(1,1,0)
41.81	2.1607	100.0	(2,1,1)
49.46	1.8427	18.7	(2,2,1)
51.82	1.7642	7.6	(2,2,2)
60.61	1.5279	16.1	(2,2,0)
66.71	1.4021	8.0	(3,2,2)
68.68	1.3666	10.1	(3,2,1)
76.34	1.2475	32.0	(3,3,2)
81.91	1.1761	6.3	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.66772

eV/atom

Energy/atom

-8.94258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8364

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

0.8760

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.015350

μB/Å³

Elastic Properties

K_VRH

191.953

GPa

G_VRH

75.782

GPa

Young's Modulus E

200.907

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.533

Vickers Hardness Est.

5.479

GPa

Ductility

Brittle

Anisotropy

0.015

Lame λ

141.432

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

0.5001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2711

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.436

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

0.0150

Homogeneous Poisson ν

0.3260

Debye Temperature

378.5

Sound Velocity

3,084.4

m/s

Homogeneity

0.3260

Related Tasks

Related computation task IDs (5)

aaachspo aaadwjrz aaaehild aaaetrvf aaafbqzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861672

Reference Citation

The crystal structure and related material properties of Ti2FeIr were obtained from the Materials Project database (MP-ID: mp-861672, 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_Ti2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32141952
_cell_length_b   4.32141952
_cell_length_c   4.32141952
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeIr
_chemical_formula_sum   'Ti2 Fe1 Ir1'
_cell_volume   57.06427336
_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
  Fe  Fe2  1  0.24999900  0.24999900  0.24999900  1.0
  Ir  Ir3  1  0.75000000  0.75000000  0.75000000  1.0

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