Mg5(Si8Pd5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-634984 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Mg5(Si8Pd5)2

MP-ID

mp-634984

Elements

Sites

Density

5.4516

g/cm³

Volume

498.05

Å³

Cell a

8.8974

Cell b

8.8974

Cell c

8.8973

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
12.18	7.2647	28.0	(0,1,0)
12.18	7.2647	28.0	(1,0,0)
12.18	7.2647	28.0	(0,0,1)
12.18	7.2646	28.0	(1,1,1)
14.08	6.2914	50.0	(1,1,0)
14.08	6.2914	50.0	(1,0,1)
14.08	6.2914	50.0	(0,1,1)
19.96	4.4487	21.1	(1,-1,0)
19.96	4.4487	21.1	(0,1,-1)
19.96	4.4487	21.1	(1,0,-1)
19.96	4.4487	21.1	(1,2,1)
19.96	4.4487	21.1	(2,1,1)
19.96	4.4487	21.1	(1,1,2)
23.45	3.7939	12.8	(1,-1,1)
23.45	3.7939	12.8	(1,2,0)
23.45	3.7939	25.6	(1,1,-1)
23.45	3.7939	25.6	(2,0,1)
23.45	3.7939	12.8	(2,1,0)
23.45	3.7939	12.8	(1,0,2)
23.45	3.7939	25.6	(2,2,1)
23.45	3.7938	12.8	(2,1,2)
23.45	3.7938	12.8	(1,2,2)
24.51	3.6324	88.1	(0,2,0)
24.51	3.6324	88.2	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.46443

eV/atom

Energy/atom

-5.19850

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0556

eV/atom

Volume/atom

16.07

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

Si · 0.516

Element Family

Metalloid-Nonmetal

Solute Fraction

0.484

Interstitial Fraction

0.516

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0006

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3191

J/mol·K

Ω Parameter

0.4247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2918

smaller = more stable mixing

VEC

5.613

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9108

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

Interstitial Alloy

Matrix Element

Si · 0.516

Related Tasks

Related computation task IDs (2)

aaacaykz aaagabic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634984

Reference Citation

The crystal structure and related material properties of Mg5(Si8Pd5)2 were obtained from the Materials Project database (MP-ID: mp-634984, 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_Mg5(Si8Pd5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89735921
_cell_length_b   8.89736940
_cell_length_c   8.89732764
_cell_angle_alpha   60.00054246
_cell_angle_beta   60.00036254
_cell_angle_gamma   60.00048552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5(Si8Pd5)2
_chemical_formula_sum   'Mg5 Si16 Pd10'
_cell_volume   498.04879791
_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  0.21004604  0.59665133  0.59665251  1.0
  Mg  Mg1  1  0.59665118  0.59665002  0.21004816  1.0
  Mg  Mg2  1  0.59664765  0.59664635  0.59664881  1.0
  Mg  Mg3  1  0.59665186  0.21004441  0.59665314  1.0
  Mg  Mg4  1  0.24998221  0.24999091  0.25000230  1.0
  Si  Si5  1  0.20490156  0.66263773  0.20490513  1.0
  Si  Si6  1  0.92754925  0.66264063  0.20490418  1.0
  Si  Si7  1  0.20490402  0.20490170  0.66263880  1.0
  Si  Si8  1  0.66263945  0.20490199  0.20490215  1.0
  Si  Si9  1  0.92754940  0.20490313  0.66264282  1.0
  Si  Si10  1  0.20490467  0.66264022  0.92755100  1.0
  Si  Si11  1  0.92754996  0.20490178  0.20490123  1.0
  Si  Si12  1  0.66264663  0.92754838  0.20490245  1.0
  Si  Si13  1  0.20490130  0.92754778  0.20490308  1.0
  Si  Si14  1  0.20490746  0.92754777  0.66263858  1.0
  Si  Si15  1  0.53508567  0.82163980  0.82164073  1.0
  Si  Si16  1  0.82163395  0.82163934  0.82163483  1.0
  Si  Si17  1  0.66264310  0.20490297  0.92755076  1.0
  Si  Si18  1  0.82164196  0.82163887  0.53508562  1.0
  Si  Si19  1  0.82163867  0.53508418  0.82163927  1.0
  Si  Si20  1  0.20490153  0.20490118  0.92755049  1.0
  Pd  Pd21  1  0.98611572  0.98611272  0.51388326  1.0
  Pd  Pd22  1  0.51392355  0.98607463  0.51391771  1.0
  Pd  Pd23  1  0.98609518  0.51389986  0.98609367  1.0
  Pd  Pd24  1  0.37701771  0.37701927  0.86894608  1.0
  Pd  Pd25  1  0.37701991  0.37701812  0.37702135  1.0
  Pd  Pd26  1  0.86893995  0.37702104  0.37701884  1.0
  Pd  Pd27  1  0.98607579  0.51391751  0.51392122  1.0
  Pd  Pd28  1  0.51392059  0.51391969  0.98607671  1.0
  Pd  Pd29  1  0.37702658  0.86894204  0.37701380  1.0
  Pd  Pd30  1  0.51388351  0.98611265  0.98611134  1.0

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