Zr2FePt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093669 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Zr2FePt

MP-ID

mp-1093669

Elements

Sites

Density

0.8302

g/cm³

Volume

866.82

Å³

Cell a

10.9243

Cell b

10.9243

Cell c

10.9243

α Angle

128.30

β Angle

117.60

γ Angle

85.24

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.56	9.2549	100.0	(0,1,-1)
10.79	8.1962	4.5	(1,0,-1)
11.01	8.0390	37.1	(1,1,-1)
12.14	7.2886	3.5	(1,-1,0)
15.66	5.6590	17.1	(1,-1,1)
16.42	5.3997	3.7	(2,0,-1)
18.32	4.8438	23.9	(1,2,-2)
19.00	4.6710	1.3	(2,1,-2)
19.06	4.6569	2.6	(1,-2,1)
19.18	4.6275	21.5	(0,2,-2)
22.12	4.0195	7.6	(2,2,-2)
24.23	3.6729	12.2	(1,-2,2)
24.71	3.6024	1.5	(0,3,-2)
25.30	3.5198	1.4	(2,2,-3)
27.21	3.2770	9.1	(1,3,-3)
27.75	3.2150	1.1	(1,-3,2)
28.65	3.1155	1.5	(2,-1,-2)
28.86	3.0932	7.8	(2,3,-3)
28.94	3.0850	7.8	(0,3,-3)
29.21	3.0576	1.4	(2,-2,-1)
31.30	2.8579	2.4	(3,-1,-2)
31.62	2.8295	3.1	(2,-2,2)
32.78	2.7321	1.0	(3,0,-3)
32.82	2.7292	2.1	(3,-2,-1)

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Energy Properties

Formation Energy/atom

2.74547

eV/atom

Energy/atom

-5.16367

eV/atom

Energy above Hull

3.3930

eV/atom

Uncorrected Energy

-5.1637

eV/atom

Volume/atom

216.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9977

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002300

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

0.4248

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.913%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3959

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (2)

aaadrxoq aaaedxhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093669

Reference Citation

The crystal structure and related material properties of Zr2FePt were obtained from the Materials Project database (MP-ID: mp-1093669, 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_Zr2FePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.92434429
_cell_length_b   10.92434429
_cell_length_c   10.92434429
_cell_angle_alpha   128.29623003
_cell_angle_beta   117.60124352
_cell_angle_gamma   85.23652031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FePt
_chemical_formula_sum   'Zr2 Fe1 Pt1'
_cell_volume   866.82425937
_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  0.00000000  0.23329500  0.23329500  1.0
  Zr  Zr1  1  0.00000000  0.76670500  0.76670500  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.50000000  1.0

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