MgNbPd6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202141 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgNbPd6

MP-ID

mp-3202141

Elements

Sites

Density

10.2785

g/cm³

Volume

122.09

Å³

Cell a

5.5684

Cell b

5.5684

Cell c

5.5684

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 15)

2θ	d (Å)	I	hkl
19.52	4.5466	5.2	(1,0,0)
22.58	3.9375	5.0	(1,1,0)
32.15	2.7842	4.1	(1,0,-1)
37.89	2.3744	2.3	(1,1,-1)
39.65	2.2733	100.0	(2,0,0)
46.11	1.9687	48.4	(2,2,0)
51.93	1.7609	1.8	(2,1,-1)
67.25	1.3921	5.1	(2,0,-2)
67.25	1.3921	20.3	(2,-2,0)
67.25	1.3921	5.1	(2,2,4)
80.99	1.1872	14.9	(2,2,-2)
80.99	1.1872	20.9	(4,0,2)
85.41	1.1367	2.6	(4,0,0)
85.41	1.1367	5.3	(0,4,0)
85.41	1.1367	2.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.48415

eV/atom

Energy/atom

-21.31741

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3174

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Pd · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.2752

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.505%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3306

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.670

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (1)

aaahaexh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202141

Reference Citation

The crystal structure and related material properties of MgNbPd6 were obtained from the Materials Project database (MP-ID: mp-3202141, 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_MgNbPd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56843815
_cell_length_b   5.56843810
_cell_length_c   5.56843788
_cell_angle_alpha   60.00000707
_cell_angle_beta   60.00000738
_cell_angle_gamma   60.00000461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbPd6
_chemical_formula_sum   'Mg1 Nb1 Pd6'
_cell_volume   122.09144686
_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  0.50000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd6  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd7  1  0.50000000  0.00000000  0.00000000  1.0

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