Zr2TiAl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1064892 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Zr2TiAl

MP-ID

mp-1064892

Elements

Sites

Density

5.2988

g/cm³

Volume

80.63

Å³

Cell a

4.8492

Cell b

4.8492

Cell c

4.8492

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

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 9)

2θ	d (Å)	I	hkl
22.46	3.9594	1.6	(1,1,1)
25.99	3.4289	23.6	(1,1,0)
37.08	2.4246	100.0	(2,1,1)
45.84	1.9797	6.8	(2,2,2)
53.44	1.7145	16.7	(2,2,0)
60.36	1.5335	8.9	(3,2,1)
66.83	1.3999	33.1	(3,1,0)
78.98	1.2123	10.1	(4,2,2)
84.83	1.1430	4.3	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.17725

eV/atom

Energy/atom

-16.46961

eV/atom

Energy above Hull

0.1344

eV/atom

Uncorrected Energy

-7.3443

eV/atom

Volume/atom

20.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8232

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-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

0.5224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1250

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.629

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaacipkz aaaddvmc aaadswsw aaaeuilf aaafiehy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1064892

Reference Citation

The crystal structure and related material properties of Zr2TiAl were obtained from the Materials Project database (MP-ID: mp-1064892, 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_Zr2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84924214
_cell_length_b   4.84924214
_cell_length_c   4.84924214
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiAl
_chemical_formula_sum   'Zr2 Ti1 Al1'
_cell_volume   80.63184799
_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  0.75000000  0.75000000  0.75000000  1.0
  Zr  Zr1  1  0.25000000  0.25000000  0.25000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0

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