Pr3GaPd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292239 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Pr3GaPd5

MP-ID

mp-3292239

Elements

Sites

Density

9.0335

g/cm³

Volume

376.67

Å³

Cell a

8.4802

Cell b

8.4802

Cell c

8.4802

α Angle

127.94

β Angle

126.05

γ Angle

78.27

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
16.57	5.3494	2.9	(1,-1,0)
23.35	3.8098	1.4	(2,1,-1)
26.85	3.3208	2.6	(2,0,0)
26.96	3.3077	4.6	(2,-1,0)
26.96	3.3077	1.5	(0,1,-2)
31.94	2.8017	7.7	(3,1,-2)
33.24	2.6956	31.3	(3,0,-1)
33.24	2.6956	10.4	(1,2,-3)
33.50	2.6747	13.5	(2,-2,0)
33.50	2.6747	13.5	(0,0,2)
33.67	2.6621	100.0	(3,0,-2)
33.67	2.6621	33.3	(2,1,-3)
35.67	2.5173	41.3	(2,-1,1)
35.92	2.4998	12.3	(3,1,-1)
35.92	2.4998	12.3	(1,3,-3)
36.08	2.4896	8.6	(3,2,-2)
36.08	2.4896	8.6	(2,3,-3)
36.26	2.4777	16.8	(3,-1,-1)
36.26	2.4777	50.5	(1,1,-3)
36.46	2.4644	41.0	(1,3,-1)
37.08	2.4247	16.9	(2,-2,1)
38.11	2.3612	18.6	(2,-2,-1)
39.61	2.2751	1.1	(3,-1,0)
40.60	2.2223	1.4	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.84635

eV/atom

Energy/atom

-24.67489

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6749

eV/atom

Volume/atom

20.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.8287

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4884

smaller = more stable mixing

VEC

6.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.556

Related Tasks

Related computation task IDs (1)

aaahfiep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292239

Reference Citation

The crystal structure and related material properties of Pr3GaPd5 were obtained from the Materials Project database (MP-ID: mp-3292239, 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_Pr3GaPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48023764
_cell_length_b   8.48023678
_cell_length_c   8.48023601
_cell_angle_alpha   127.94225125
_cell_angle_beta   126.04506933
_cell_angle_gamma   78.27068031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3GaPd5
_chemical_formula_sum   'Pr6 Ga2 Pd10'
_cell_volume   376.66526509
_cell_formula_units_Z   2
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  0.21968870  0.44819787  0.77149083  1.0
  Pr  Pr1  1  0.78031130  0.55180213  0.22850917  1.0
  Pr  Pr2  1  0.82329096  0.05180213  0.77149083  1.0
  Pr  Pr3  1  0.17670904  0.94819787  0.22850917  1.0
  Pr  Pr4  1  0.38259243  0.25000000  0.13259243  1.0
  Pr  Pr5  1  0.61740757  0.75000000  0.86740757  1.0
  Ga  Ga6  1  0.78038722  0.25000000  0.53038722  1.0
  Ga  Ga7  1  0.21961278  0.75000000  0.46961278  1.0
  Pd  Pd8  1  0.16908858  0.39794950  0.36011619  1.0
  Pd  Pd9  1  0.83091142  0.19102661  0.22886093  1.0
  Pd  Pd10  1  0.46216569  0.10205050  0.77113907  1.0
  Pd  Pd11  1  0.53783431  0.30897339  0.63988381  1.0
  Pd  Pd12  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd14  1  0.46216569  0.69102661  0.36011619  1.0
  Pd  Pd15  1  0.53783431  0.89794950  0.22886093  1.0
  Pd  Pd16  1  0.16908858  0.80897339  0.77113907  1.0
  Pd  Pd17  1  0.83091142  0.60205050  0.63988381  1.0

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