MgPPd5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025261 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

MgPPd5

MP-ID

mp-1025261

Elements

Sites

Density

9.2204

g/cm³

Volume

105.78

Å³

Cell a

3.9094

Cell b

3.9094

Cell c

6.9214

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
22.75	3.9094	12.1	(1,0,0)
25.74	3.4607	12.9	(0,0,2)
26.18	3.4040	3.3	(1,0,1)
32.39	2.7644	26.6	(1,1,0)
34.62	2.5913	7.9	(1,0,2)
34.95	2.5672	31.2	(1,1,1)
39.04	2.3071	20.9	(0,0,3)
41.82	2.1599	100.0	(1,1,2)
46.46	1.9547	47.4	(2,0,0)
51.60	1.7713	10.1	(1,1,3)
52.33	1.7484	2.3	(2,1,0)
52.91	1.7303	5.0	(0,0,4)
53.87	1.7020	6.7	(2,0,2)
58.32	1.5823	1.7	(1,0,4)
59.21	1.5605	3.2	(2,1,2)
62.25	1.4914	20.7	(2,0,3)
67.69	1.3843	2.2	(0,0,5)
67.80	1.3822	14.9	(2,2,0)
73.03	1.2956	7.5	(2,0,4)
73.82	1.2836	2.6	(2,2,2)
77.05	1.2378	16.4	(1,1,5)
77.16	1.2363	4.2	(3,1,0)
77.63	1.2299	1.5	(2,1,4)
78.61	1.2170	5.7	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.59127

eV/atom

Energy/atom

-5.29775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8773

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

1.7704

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

144.919

GPa

G_VRH

57.259

GPa

Young's Modulus E

151.786

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.531

Vickers Hardness Est.

4.203

GPa

Ductility

Brittle

Anisotropy

0.638

Lame λ

106.746

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

0.3281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3109

smaller = more stable mixing

VEC

8.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.920

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

0.6380

Homogeneous Poisson ν

0.3250

Debye Temperature

336.2

Sound Velocity

2,792.7

m/s

Homogeneity

0.3250

Related Tasks

Related computation task IDs (2)

aaadsanm aaaeludu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025261

Reference Citation

The crystal structure and related material properties of MgPPd5 were obtained from the Materials Project database (MP-ID: mp-1025261, 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_MgPPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90943714
_cell_length_b   3.90943714
_cell_length_c   6.92135401
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPPd5
_chemical_formula_sum   'Mg1 P1 Pd5'
_cell_volume   105.78388964
_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  0.50000000  0.50000000  -0.00000000  1.0
  P  P1  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.50000000  0.29635465  1.0
  Pd  Pd3  1  -0.00000000  0.50000000  0.70364535  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.29635465  1.0
  Pd  Pd5  1  0.50000000  -0.00000000  0.70364535  1.0
  Pd  Pd6  1  -0.00000000  0.00000000  0.00000000  1.0

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