MgSbPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10183 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgSbPd

MP-ID

mp-10183

Elements

Sites

Density

6.7266

g/cm³

Volume

62.33

Å³

Cell a

4.4504

Cell b

4.4504

Cell c

4.4504

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 24)

2θ	d (Å)	I	hkl
24.50	3.6338	33.3	(0,1,0)
24.50	3.6338	100.0	(1,1,1)
28.36	3.1469	3.2	(1,0,1)
28.36	3.1469	1.6	(1,1,0)
40.54	2.2252	81.6	(1,-1,0)
40.54	2.2252	81.6	(1,0,-1)
47.94	1.8977	21.4	(2,0,1)
47.94	1.8977	32.0	(1,-1,-1)
47.94	1.8977	10.7	(2,1,0)
58.67	1.5735	17.9	(2,0,2)
58.67	1.5735	9.0	(2,2,0)
64.54	1.4439	2.2	(1,-2,0)
64.54	1.4439	10.8	(2,-1,0)
64.54	1.4439	10.8	(3,2,2)
64.54	1.4439	2.2	(1,0,-2)
73.75	1.2847	4.5	(0,3,1)
73.75	1.2847	13.4	(1,-2,1)
73.75	1.2847	22.4	(3,3,2)
73.75	1.2847	9.0	(3,1,0)
73.75	1.2847	4.5	(1,1,-2)
79.06	1.2113	1.2	(0,3,2)
79.06	1.2113	7.3	(0,3,0)
79.06	1.2113	4.8	(2,0,3)
79.06	1.2113	3.6	(2,3,0)

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Energy Properties

Formation Energy/atom

-0.61731

eV/atom

Energy/atom

-4.26376

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2801

eV/atom

Volume/atom

20.78

Å³

c/a Ratio

1.0000

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

79.924

GPa

G_VRH

29.553

GPa

Young's Modulus E

78.930

GPa

Poisson Ratio ν

0.335

Pugh Ratio K/G

2.704

Vickers Hardness Est.

1.527

GPa

Ductility

Brittle

Anisotropy

0.083

Lame λ

60.222

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2593

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3890

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.914

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0830

Homogeneous Poisson ν

0.3350

Debye Temperature

254.6

Sound Velocity

2,352.0

m/s

Homogeneity

0.3350

Related Tasks

Related computation task IDs (3)

aaacfpcc aaaegrex aaafaome

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10183

Reference Citation

The crystal structure and related material properties of MgSbPd were obtained from the Materials Project database (MP-ID: mp-10183, 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_MgSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45042773
_cell_length_b   4.45042825
_cell_length_c   4.45042795
_cell_angle_alpha   59.99999471
_cell_angle_beta   59.99999088
_cell_angle_gamma   60.00001071
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSbPd
_chemical_formula_sum   'Mg1 Sb1 Pd1'
_cell_volume   62.32902325
_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
  Sb  Sb1  1  0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd2  1  0.25000000  0.25000000  0.25000000  1.0

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