ZrGaPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080495 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrGaPt

MP-ID

mp-1080495

Elements

Sites

Density

11.1925

g/cm³

Volume

158.46

Å³

Cell a

3.6009

Cell b

7.1284

Cell c

7.1286

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
24.72	3.6009	3.7	(1,0,-1,0)
24.98	3.5643	56.8	(0,1,-1,1)
24.98	3.5642	28.4	(0,2,-2,-1)
28.70	3.1104	21.5	(1,0,-1,1)
28.70	3.1104	43.0	(1,1,-2,0)
28.93	3.0867	1.6	(0,2,-2,0)
35.44	2.5332	64.4	(1,1,-2,1)
35.44	2.5331	32.2	(1,2,-3,-1)
38.41	2.3436	50.0	(1,0,-1,2)
38.41	2.3435	100.0	(1,2,-3,0)
38.58	2.3334	9.4	(0,1,-1,2)
38.59	2.3334	4.7	(0,2,-2,1)
38.59	2.3334	4.7	(0,2,-2,-3)
38.59	2.3333	9.4	(0,3,-3,-1)
44.00	2.0579	34.6	(0,0,0,3)
44.00	2.0578	69.2	(0,3,-3,0)
46.37	1.9582	30.3	(1,1,-2,2)
46.37	1.9582	30.3	(1,2,-3,1)
46.37	1.9582	15.2	(1,3,-4,-1)
46.37	1.9582	15.2	(1,3,-4,-2)
50.71	1.8004	36.4	(2,0,-2,0)
51.12	1.7867	1.3	(1,0,-1,3)
51.12	1.7866	1.3	(1,3,-4,0)
51.12	1.7866	1.3	(1,3,-4,-3)

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Energy Properties

Formation Energy/atom

-0.96228

eV/atom

Energy/atom

-6.84459

eV/atom

Energy above Hull

0.0131

eV/atom

Uncorrected Energy

-29.6431

eV/atom

Volume/atom

17.61

Å³

c/a Ratio

1.9797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3205

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3878

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.485

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadncyk aaadsyym aaaelogl aaaeucbc aaafcpln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080495

Reference Citation

The crystal structure and related material properties of ZrGaPt were obtained from the Materials Project database (MP-ID: mp-1080495, 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_ZrGaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60084661
_cell_length_b   7.12841483
_cell_length_c   7.12856104
_cell_angle_alpha   119.99931735
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaPt
_chemical_formula_sum   'Zr3 Ga3 Pt3'
_cell_volume   158.46489913
_cell_formula_units_Z   3
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  0.50000000  0.60348935  0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.39645179  0.39648050  1.0
  Zr  Zr2  1  0.50000000  0.99997129  0.60351950  1.0
  Ga  Ga3  1  -0.00000000  0.26443350  -0.00000000  1.0
  Ga  Ga4  1  0.00000000  0.73549434  0.73553250  1.0
  Ga  Ga5  1  0.00000000  0.99996184  0.26446750  1.0
  Pt  Pt6  1  -0.00000000  0.33336879  0.66667014  1.0
  Pt  Pt7  1  -0.00000000  0.66669865  0.33332986  1.0
  Pt  Pt8  1  0.50000000  0.00003144  0.00000000  1.0

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