Zr2VIr3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200864 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2VIr3

MP-ID

mp-3200864

Elements

Sites

Density

13.5213

g/cm³

Volume

99.48

Å³

Cell a

5.0503

Cell b

5.0503

Cell c

5.0503

α Angle

64.19

β Angle

64.19

γ Angle

64.19

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
20.50	4.3324	14.8	(1,0,0)
20.50	4.3324	7.4	(0,1,0)
22.29	3.9881	71.8	(1,1,1)
24.25	3.6703	26.0	(1,1,0)
35.70	2.5152	33.2	(2,1,1)
35.70	2.5152	16.6	(1,2,1)
39.50	2.2813	100.0	(1,1,-1)
39.50	2.2813	50.0	(1,-1,1)
40.52	2.2264	31.5	(2,1,0)
40.52	2.2264	63.0	(2,0,1)
41.70	2.1662	76.7	(2,0,0)
41.70	2.1662	38.4	(0,2,0)
42.49	2.1275	37.4	(2,2,1)
45.49	1.9940	32.4	(2,2,2)
49.68	1.8351	35.1	(2,2,0)
52.66	1.7381	1.3	(2,0,-1)
52.66	1.7381	1.9	(2,-1,0)
54.44	1.6856	2.1	(2,1,-1)
54.44	1.6856	3.1	(1,2,-1)
54.44	1.6856	1.0	(2,-1,1)
55.09	1.6671	15.0	(3,1,1)
55.09	1.6671	7.5	(1,3,1)
57.45	1.6042	1.1	(3,2,2)
57.59	1.6005	3.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.88993

eV/atom

Energy/atom

-37.00113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0011

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ir · 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

0.3850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.054%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3978

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.348

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

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (1)

aaahadae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200864

Reference Citation

The crystal structure and related material properties of Zr2VIr3 were obtained from the Materials Project database (MP-ID: mp-3200864, 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_Zr2VIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05033128
_cell_length_b   5.05033049
_cell_length_c   5.05033135
_cell_angle_alpha   64.19221023
_cell_angle_beta   64.19221969
_cell_angle_gamma   64.19220726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VIr3
_chemical_formula_sum   'Zr2 V1 Ir3'
_cell_volume   99.48075757
_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  0.62766298  0.62766298  0.62766298  1.0
  Zr  Zr1  1  0.37233702  0.37233702  0.37233702  1.0
  V  V2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.50000000  1.0

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