PrMgPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080740 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

PrMgPd

MP-ID

mp-1080740

Elements

Sites

Density

6.4399

g/cm³

Volume

210.12

Å³

Cell a

7.6871

Cell b

7.6871

Cell c

4.1060

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
13.30	6.6572	9.2	(1,0,-1,0)
21.64	4.1060	11.3	(0,0,0,1)
23.14	3.8436	22.5	(2,-1,-1,0)
23.14	3.8436	11.3	(1,1,-2,0)
25.49	3.4947	5.8	(1,0,-1,1)
26.78	3.3286	23.5	(2,0,-2,0)
31.89	2.8060	76.8	(2,-1,-1,1)
34.69	2.5857	100.0	(2,0,-2,1)
35.68	2.5162	23.2	(3,-1,-2,0)
40.66	2.2191	27.5	(3,0,-3,0)
42.12	2.1454	16.3	(3,-1,-2,1)
42.12	2.1454	8.2	(2,1,-3,1)
44.11	2.0530	21.3	(0,0,0,2)
47.30	1.9218	7.7	(4,-2,-2,0)
47.30	1.9218	3.9	(2,2,-4,0)
49.36	1.8464	6.1	(4,-3,-1,0)
49.36	1.8464	12.2	(4,-1,-3,0)
50.39	1.8109	8.2	(2,-1,-1,2)
52.36	1.7474	7.4	(2,0,-2,2)
54.49	1.6840	15.9	(4,-1,-3,1)
54.49	1.6840	7.9	(3,1,-4,1)
57.98	1.5907	11.2	(3,-1,-2,2)
60.63	1.5273	1.5	(5,-2,-3,0)
61.54	1.5070	5.3	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-0.62916

eV/atom

Energy/atom

-4.49777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4838

eV/atom

Volume/atom

23.35

Å³

c/a Ratio

0.5341

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

Pr · 0.333

Element Family

Lanthanide

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

0.4397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4678

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.413

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (2)

aaadsrgx aaaemegf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080740

Reference Citation

The crystal structure and related material properties of PrMgPd were obtained from the Materials Project database (MP-ID: mp-1080740, 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_PrMgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68711486
_cell_length_b   7.68711486
_cell_length_c   4.10596838
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrMgPd
_chemical_formula_sum   'Pr3 Mg3 Pd3'
_cell_volume   210.12268389
_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
  Pr  Pr0  1  0.41579537  0.41579537  0.50000000  1.0
  Pr  Pr1  1  0.58420463  1.00000000  0.50000000  1.0
  Pr  Pr2  1  1.00000000  0.58420463  0.50000000  1.0
  Mg  Mg3  1  0.76420635  0.76420635  -0.00000000  1.0
  Mg  Mg4  1  0.23579365  0.00000000  0.00000000  1.0
  Mg  Mg5  1  0.00000000  0.23579365  0.00000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  0.00000000  0.50000000  1.0

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