HgPPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025302 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HgPPd5

MP-ID

mp-1025302

Elements

Sites

Density

11.5062

g/cm³

Volume

110.21

Å³

Cell a

3.9509

Cell b

3.9509

Cell c

7.0605

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 24)

2θ	d (Å)	I	hkl
12.54	7.0605	15.8	(0,0,1)
22.50	3.9509	1.6	(1,0,0)
25.84	3.4478	11.1	(1,0,1)
32.04	2.7937	1.9	(1,1,0)
34.06	2.6325	1.4	(1,0,2)
34.53	2.5977	62.2	(1,1,1)
38.24	2.3535	27.6	(0,0,3)
41.21	2.1907	100.0	(1,1,2)
44.83	2.0219	2.6	(1,0,3)
45.94	1.9754	47.0	(2,0,0)
47.81	1.9024	2.8	(2,0,1)
51.79	1.7651	5.4	(0,0,4)
53.46	1.7140	3.2	(2,1,1)
61.26	1.5131	27.5	(2,0,3)
62.21	1.4922	3.6	(1,1,4)
66.13	1.4130	1.7	(2,1,3)
67.00	1.3968	15.0	(2,2,0)
71.71	1.3162	8.2	(2,0,4)
75.43	1.2603	18.1	(1,1,5)
77.60	1.2303	12.0	(3,1,1)
79.85	1.2012	12.8	(2,2,3)
81.77	1.1778	27.0	(3,1,2)
81.86	1.1768	2.0	(0,0,6)
89.47	1.0954	4.9	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.36964

eV/atom

Energy/atom

-4.88744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1254

eV/atom

Volume/atom

15.74

Å³

c/a Ratio

1.7871

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

148.263

GPa

G_VRH

45.948

GPa

Young's Modulus E

124.938

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.227

Vickers Hardness Est.

1.766

GPa

Ductility

Brittle

Anisotropy

1.133

Lame λ

117.631

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

0.8599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0695

smaller = more stable mixing

VEC

9.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.660

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Interstitial Alloy

Matrix Element

Pd · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1330

Homogeneous Poisson ν

0.3600

Debye Temperature

267.2

Sound Velocity

2,249.7

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (5)

aaadmmhb aaadremx aaaekvrh aaaeuigh aaafcpls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025302

Reference Citation

The crystal structure and related material properties of HgPPd5 were obtained from the Materials Project database (MP-ID: mp-1025302, 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_HgPPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95086133
_cell_length_b   3.95086133
_cell_length_c   7.06051148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPd5
_chemical_formula_sum   'Hg1 P1 Pd5'
_cell_volume   110.20967890
_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
  Hg  Hg0  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  0.30289428  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.69710572  1.0
  Pd  Pd4  1  0.50000000  -0.00000000  0.30289428  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.69710572  1.0
  Pd  Pd6  1  0.00000000  -0.00000000  -0.00000000  1.0

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