Zn3Ga4Pd7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30662 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Zn3Ga4Pd7

MP-ID

mp-30662

Elements

Sites

Density

9.6593

g/cm³

Volume

209.74

Å³

Cell a

6.9568

Cell b

6.9568

Cell c

6.9568

α Angle

113.65

β Angle

113.65

γ Angle

113.65

Space Group

Point Group

Crystal System

Trigonal

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
24.24	3.6719	2.5	(1,1,-1)
28.74	3.1059	6.4	(2,0,-1)
30.71	2.9115	4.3	(2,0,-2)
34.65	2.5888	1.1	(1,1,0)
36.23	2.4796	1.3	(2,1,-2)
36.23	2.4796	2.6	(2,-1,-2)
38.04	2.3656	22.8	(2,0,0)
41.01	2.2009	100.0	(3,-1,-2)
41.19	2.1916	62.3	(2,1,-1)
46.80	1.9410	2.0	(3,0,-3)
46.97	1.9346	21.4	(3,0,-1)
49.66	1.8360	1.7	(2,2,-2)
52.24	1.7510	14.0	(3,1,-2)
54.60	1.6809	1.5	(4,-2,-2)
58.25	1.5839	1.2	(4,-3,0)
59.53	1.5530	3.1	(4,0,-2)
61.83	1.5005	1.2	(3,-2,-3)
66.30	1.4098	15.9	(4,1,-3)
67.55	1.3867	1.9	(3,2,-2)
70.62	1.3338	12.1	(5,-1,-2)
73.11	1.2944	1.1	(2,2,0)
73.11	1.2944	2.2	(2,0,2)
74.70	1.2707	7.4	(5,-1,-4)
74.70	1.2707	3.7	(5,-4,-1)

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Energy Properties

Formation Energy/atom

-0.60628

eV/atom

Energy/atom

-4.33133

eV/atom

Energy above Hull

0.0194

eV/atom

Uncorrected Energy

-4.3313

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pd · 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

1.0346

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6017

J/mol·K

Ω Parameter

0.3459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2360

smaller = more stable mixing

VEC

8.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9417

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.497

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (5)

aaaddpqo aaadmxsz aaadrmdo aaaetymi aaafsepe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30662

Reference Citation

The crystal structure and related material properties of Zn3Ga4Pd7 were obtained from the Materials Project database (MP-ID: mp-30662, 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_Zn3Ga4Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95678963
_cell_length_b   6.95678963
_cell_length_c   6.95678978
_cell_angle_alpha   113.65112705
_cell_angle_beta   113.65112705
_cell_angle_gamma   113.65111813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ga4Pd7
_chemical_formula_sum   'Zn3 Ga4 Pd7'
_cell_volume   209.74103114
_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
  Zn  Zn0  1  0.63401700  0.89416000  0.45231400  1.0
  Zn  Zn1  1  0.89416000  0.45231400  0.63401700  1.0
  Zn  Zn2  1  0.45231400  0.63401700  0.89416000  1.0
  Ga  Ga3  1  0.10911400  0.53575200  0.36524100  1.0
  Ga  Ga4  1  0.53575200  0.36524100  0.10911400  1.0
  Ga  Ga5  1  0.36524100  0.10911400  0.53575200  1.0
  Ga  Ga6  1  0.97761000  0.97761000  0.97761000  1.0
  Pd  Pd7  1  0.96767900  0.13147700  0.37653200  1.0
  Pd  Pd8  1  0.86026300  0.60529200  0.03279800  1.0
  Pd  Pd9  1  0.03279800  0.86026300  0.60529200  1.0
  Pd  Pd10  1  0.60529200  0.03279800  0.86026300  1.0
  Pd  Pd11  1  0.13147700  0.37653200  0.96767900  1.0
  Pd  Pd12  1  0.49675000  0.49675000  0.49675000  1.0
  Pd  Pd13  1  0.37653200  0.96767900  0.13147700  1.0

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