Zr2Ti3Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202306 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zr2Ti3Ru

MP-ID

mp-3202306

Elements

Sites

Density

6.4790

g/cm³

Volume

109.47

Å³

Cell a

5.1242

Cell b

5.1242

Cell c

5.1242

α Angle

67.03

β Angle

67.03

γ Angle

67.03

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
22.52	3.9477	7.1	(1,1,1)
23.57	3.7753	5.3	(1,1,0)
23.57	3.7753	2.7	(1,0,1)
31.62	2.8293	22.6	(1,-1,0)
31.62	2.8293	45.2	(1,0,-1)
35.42	2.5342	9.6	(2,1,1)
35.42	2.5342	4.8	(1,1,2)
37.48	2.3994	14.1	(1,-1,1)
37.48	2.3994	7.0	(1,1,-1)
39.17	2.2997	100.0	(2,1,0)
39.81	2.2641	12.3	(2,0,0)
39.81	2.2641	24.6	(0,2,0)
42.38	2.1326	41.4	(2,2,1)
45.98	1.9739	7.4	(2,2,2)
48.21	1.8877	1.1	(2,2,0)
51.71	1.7678	2.0	(2,1,-1)
56.32	1.6335	8.6	(2,-1,-1)
56.32	1.6335	4.3	(1,1,-2)
56.88	1.6188	1.2	(3,2,1)
58.81	1.5703	4.1	(3,1,0)
58.81	1.5703	2.0	(1,0,3)
61.43	1.5094	16.9	(3,0,0)
61.43	1.5094	8.4	(2,2,-1)
63.79	1.4591	19.5	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.29924

eV/atom

Energy/atom

-18.58880

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5888

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.7503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.989%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (1)

aaahafdq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202306

Reference Citation

The crystal structure and related material properties of Zr2Ti3Ru were obtained from the Materials Project database (MP-ID: mp-3202306, 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_Zr2Ti3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12422946
_cell_length_b   5.12422943
_cell_length_c   5.12422860
_cell_angle_alpha   67.02773827
_cell_angle_beta   67.02774148
_cell_angle_gamma   67.02774450
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti3Ru
_chemical_formula_sum   'Zr2 Ti3 Ru1'
_cell_volume   109.46917698
_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  0.24913511  0.24913511  0.24913511  1.0
  Zr  Zr1  1  0.00086489  0.00086489  0.00086489  1.0
  Ti  Ti2  1  0.62500000  0.62500000  0.12500000  1.0
  Ti  Ti3  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti4  1  0.12500000  0.62500000  0.62500000  1.0
  Ru  Ru5  1  0.62500000  0.62500000  0.62500000  1.0

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