GaPPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025301 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

GaPPd5

MP-ID

mp-1025301

Elements

Sites

Density

10.1503

g/cm³

Volume

103.52

Å³

Cell a

3.9027

Cell b

3.9027

Cell c

6.7968

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
13.03	6.7968	1.8	(0,0,1)
22.79	3.9027	3.4	(1,0,0)
26.22	3.3984	7.1	(0,0,2)
32.44	2.7596	14.6	(1,1,0)
35.01	2.5629	2.1	(1,0,2)
35.10	2.5569	33.2	(1,1,1)
39.79	2.2656	17.6	(0,0,3)
42.18	2.1423	100.0	(1,1,2)
46.54	1.9513	44.9	(2,0,0)
52.24	1.7511	3.4	(1,1,3)
53.96	1.6992	6.5	(0,0,4)
54.20	1.6922	3.8	(2,0,2)
62.85	1.4785	17.8	(2,0,3)
67.93	1.3798	14.1	(2,2,0)
69.10	1.3594	1.1	(0,0,5)
73.97	1.2815	9.9	(2,0,4)
74.17	1.2785	1.4	(2,2,2)
77.31	1.2341	2.3	(3,1,0)
78.42	1.2195	14.5	(1,1,5)
78.82	1.2143	6.1	(3,1,1)
81.71	1.1785	8.3	(2,2,3)
83.30	1.1600	26.7	(3,1,2)
87.44	1.1154	2.5	(2,0,5)

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Energy Properties

Formation Energy/atom

-0.56645

eV/atom

Energy/atom

-5.47259

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8984

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.7416

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

K_VRH

163.164

GPa

G_VRH

59.659

GPa

Young's Modulus E

159.533

GPa

Poisson Ratio ν

0.337

Pugh Ratio K/G

2.735

Vickers Hardness Est.

3.739

GPa

Ductility

Brittle

Anisotropy

0.871

Lame λ

123.391

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.714

Element Family

4d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.7469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.043%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1359

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pd · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8710

Homogeneous Poisson ν

0.3370

Debye Temperature

329.9

Sound Velocity

2,721.0

m/s

Homogeneity

0.3370

Related Tasks

Related computation task IDs (5)

aaadmvms aaadsnta aaaemjbl aaaeupju aaafxhcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025301

Reference Citation

The crystal structure and related material properties of GaPPd5 were obtained from the Materials Project database (MP-ID: mp-1025301, 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_GaPPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90268530
_cell_length_b   3.90268530
_cell_length_c   6.79684137
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPPd5
_chemical_formula_sum   'Ga1 P1 Pd5'
_cell_volume   103.52236840
_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
  Ga  Ga0  1  0.50000000  0.50000000  -0.00000000  1.0
  P  P1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd2  1  -0.00000000  0.50000000  0.29098760  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.70901240  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.29098760  1.0
  Pd  Pd5  1  0.50000000  -0.00000000  0.70901240  1.0
  Pd  Pd6  1  -0.00000000  -0.00000000  0.00000000  1.0

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