Mg(ZrPd4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296625 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg(ZrPd4)3

MP-ID

mp-3296625

Elements

Sites

Density

10.3015

g/cm³

Volume

253.88

Å³

Cell a

5.6483

Cell b

5.6483

Cell c

9.1891

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
9.63	9.1891	2.3	(0,0,0,1)
18.14	4.8916	1.1	(1,-1,0,0)
20.57	4.3179	6.3	(1,0,-1,1)
26.62	3.3489	2.7	(1,0,-1,2)
31.68	2.8241	1.2	(2,-1,-1,0)
34.55	2.5961	1.5	(1,0,-1,3)
36.75	2.4458	10.1	(2,-2,0,0)
36.75	2.4458	5.0	(2,0,-2,0)
38.07	2.3635	39.0	(2,-2,0,1)
38.07	2.3635	19.5	(2,0,-2,1)
39.22	2.2973	51.9	(0,0,0,4)
41.84	2.1589	50.0	(2,-2,0,2)
41.84	2.1589	100.0	(2,0,-2,2)
47.58	1.9112	20.4	(2,-2,0,3)
47.58	1.9112	10.2	(2,0,-2,3)
54.83	1.6745	3.1	(2,-2,0,4)
54.83	1.6745	6.2	(2,0,-2,4)
63.30	1.4693	8.5	(2,-2,0,5)
63.30	1.4693	4.3	(2,0,-2,5)
66.18	1.4121	10.7	(2,-4,2,0)
66.18	1.4121	10.7	(4,-2,-2,0)
66.18	1.4121	10.7	(2,2,-4,0)
72.87	1.2980	18.6	(2,-2,0,6)
72.87	1.2980	9.3	(2,0,-2,6)

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Energy Properties

Formation Energy/atom

-0.77787

eV/atom

Energy/atom

-22.52438

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5244

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

1.6269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7029

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8441

J/mol·K

Ω Parameter

0.2672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3789

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.971

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6398

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.675

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (1)

aaahforh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296625

Reference Citation

The crystal structure and related material properties of Mg(ZrPd4)3 were obtained from the Materials Project database (MP-ID: mp-3296625, 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_Mg(ZrPd4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64828146
_cell_length_b   5.64828254
_cell_length_c   9.18905939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001073
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(ZrPd4)3
_chemical_formula_sum   'Mg1 Zr3 Pd12'
_cell_volume   253.88344686
_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
  Mg  Mg0  1  0.33333300  0.66666700  0.75000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50385191  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.99614809  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.25000000  1.0
  Pd  Pd4  1  0.50019203  0.49980797  0.49981475  1.0
  Pd  Pd5  1  0.50019203  0.00038405  0.49981475  1.0
  Pd  Pd6  1  0.99961595  0.49980797  0.49981475  1.0
  Pd  Pd7  1  0.50019203  0.49980797  0.00018525  1.0
  Pd  Pd8  1  0.50019203  0.00038405  0.00018525  1.0
  Pd  Pd9  1  0.99961595  0.49980797  0.00018525  1.0
  Pd  Pd10  1  0.16904917  0.83095083  0.25000000  1.0
  Pd  Pd11  1  0.16904917  0.33809935  0.25000000  1.0
  Pd  Pd12  1  0.66190065  0.83095083  0.25000000  1.0
  Pd  Pd13  1  0.83044471  0.16955529  0.75000000  1.0
  Pd  Pd14  1  0.83044471  0.66088642  0.75000000  1.0
  Pd  Pd15  1  0.33911358  0.16955529  0.75000000  1.0

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