Zr2Ta3Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203117 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2Ta3Ir

MP-ID

mp-3203117

Elements

Sites

Density

13.0912

g/cm³

Volume

116.38

Å³

Cell a

5.5611

Cell b

5.4029

Cell c

5.5611

α Angle

59.03

β Angle

60.00

γ Angle

59.03

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
19.65	4.5176	30.8	(0,0,1)
19.65	4.5176	61.6	(1,1,1)
20.44	4.3455	23.2	(0,1,0)
32.19	2.7805	6.7	(1,1,2)
32.19	2.7805	13.3	(1,0,-1)
33.19	2.6991	4.9	(0,1,-1)
33.19	2.6991	9.8	(1,2,1)
38.00	2.3680	74.7	(2,1,0)
38.44	2.3421	79.2	(1,0,2)
38.44	2.3421	79.2	(1,-1,-1)
39.29	2.2928	74.0	(1,-1,1)
39.91	2.2588	100.0	(0,0,2)
39.91	2.2588	50.0	(2,0,0)
41.56	2.1727	45.0	(0,2,0)
46.91	1.9367	53.2	(2,2,0)
50.63	1.8028	2.8	(1,1,3)
50.63	1.8028	11.1	(3,2,2)
50.63	1.8028	2.8	(3,1,1)
51.67	1.7690	4.4	(0,1,-2)
51.67	1.7690	2.2	(2,-1,0)
52.70	1.7370	4.9	(0,2,-1)
52.70	1.7370	2.4	(1,-2,0)
57.40	1.6053	2.5	(0,1,3)
57.40	1.6053	1.2	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.44154

eV/atom

Energy/atom

-41.04728

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.0473

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2961

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Related Tasks

Related computation task IDs (1)

aaahagiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203117

Reference Citation

The crystal structure and related material properties of Zr2Ta3Ir were obtained from the Materials Project database (MP-ID: mp-3203117, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr2Ta3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56105391
_cell_length_b   5.40291715
_cell_length_c   5.56105493
_cell_angle_alpha   59.02697976
_cell_angle_beta   59.99999984
_cell_angle_gamma   59.02697630
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ta3Ir
_chemical_formula_sum   'Zr2 Ta3 Ir1'
_cell_volume   116.38077631
_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
  Zr  Zr0  1  0.49970583  0.50088250  0.49970583  1.0
  Zr  Zr1  1  0.75029417  0.74911750  0.75029417  1.0
  Ta  Ta2  1  0.62500000  0.12500000  0.12500000  1.0
  Ta  Ta3  1  0.12500000  0.12500000  0.12500000  1.0
  Ta  Ta4  1  0.12500000  0.12500000  0.62500000  1.0
  Ir  Ir5  1  0.12500000  0.62500000  0.12500000  1.0

Get direct link