Mg17Al11Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-865352 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg17Al11Pd

MP-ID

mp-865352

Elements

Sites

Density

2.4190

g/cm³

Volume

560.43

Å³

Cell a

9.0017

Cell b

9.0017

Cell c

8.9647

α Angle

70.53

β Angle

70.53

γ Angle

109.29

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
12.01	7.3661	73.3	(1,0,0)
12.06	7.3417	43.6	(1,-1,0)
12.07	7.3346	53.3	(1,0,1)
12.08	7.3278	36.8	(0,0,1)
17.02	5.2085	14.5	(1,1,1)
17.10	5.1864	27.0	(1,-1,1)
20.86	4.2575	7.2	(1,1,0)
20.91	4.2481	19.4	(2,0,1)
20.93	4.2441	13.9	(1,0,-1)
20.93	4.2434	23.3	(2,-1,0)
20.96	4.2374	27.3	(2,-1,1)
20.99	4.2333	14.2	(1,1,2)
21.02	4.2260	23.7	(1,0,2)
24.16	3.6830	23.0	(2,0,0)
24.27	3.6673	15.9	(2,0,2)
24.29	3.6639	12.0	(0,0,2)
27.04	3.2970	7.2	(2,1,1)
27.12	3.2885	7.3	(2,1,2)
27.14	3.2858	6.3	(2,-1,-1)
27.17	3.2821	7.6	(2,-2,1)
27.20	3.2783	7.0	(1,-1,2)
27.21	3.2774	8.3	(2,-1,2)
29.73	3.0053	2.1	(1,1,-1)
29.78	3.0005	11.5	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.06606

eV/atom

Energy/atom

-2.62120

eV/atom

Energy above Hull

0.0104

eV/atom

Uncorrected Energy

-5.8682

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

0.9959

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

Mg · 0.586

Element Family

Alkali-AlkEarth

Solute Fraction

0.414

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7969

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6254

J/mol·K

Ω Parameter

0.5007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2014

smaller = more stable mixing

VEC

2.655

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7254

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.778

Family

Mg-based Alloy

Matrix Element

Mg · 0.586

Related Tasks

Related computation task IDs (2)

aaachxmq aaagjrpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865352

Reference Citation

The crystal structure and related material properties of Mg17Al11Pd were obtained from the Materials Project database (MP-ID: mp-865352, 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_Mg17Al11Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00170131
_cell_length_b   9.00170131
_cell_length_c   8.96472988
_cell_angle_alpha   70.52901098
_cell_angle_beta   70.52901098
_cell_angle_gamma   109.29198392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg17Al11Pd
_chemical_formula_sum   'Mg17 Al11 Pd1'
_cell_volume   560.43194274
_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  0.31560724  0.31560724  0.29205973  1.0
  Mg  Mg1  1  0.60924551  0.60924551  0.71482412  1.0
  Mg  Mg2  1  0.99884728  0.99884728  0.34794720  1.0
  Mg  Mg3  1  0.99844273  0.99844273  0.99754047  1.0
  Mg  Mg4  1  0.34767203  0.34767203  0.65467274  1.0
  Mg  Mg5  1  0.40451616  0.68399173  0.99864548  1.0
  Mg  Mg6  1  0.68474908  0.99543078  0.60826991  1.0
  Mg  Mg7  1  0.28524336  0.60043528  0.39804749  1.0
  Mg  Mg8  1  0.65812801  0.99724943  0.99543709  1.0
  Mg  Mg9  1  0.31714399  0.71408283  0.68411564  1.0
  Mg  Mg10  1  0.00046827  0.39812070  0.31607457  1.0
  Mg  Mg11  1  0.39812070  0.00046827  0.31607457  1.0
  Mg  Mg12  1  0.71408283  0.31714399  0.68411564  1.0
  Mg  Mg13  1  0.99724943  0.65812801  0.99543709  1.0
  Mg  Mg14  1  0.60043528  0.28524336  0.39804749  1.0
  Mg  Mg15  1  0.99543078  0.68474908  0.60826991  1.0
  Mg  Mg16  1  0.68399173  0.40451616  0.99864548  1.0
  Al  Al17  1  0.63853122  0.63853122  0.16684482  1.0
  Al  Al18  1  0.18505412  0.36565055  0.00177617  1.0
  Al  Al19  1  0.99447254  0.17653398  0.63823891  1.0
  Al  Al20  1  0.63259135  0.81714829  0.36469274  1.0
  Al  Al21  1  0.81448619  0.18004958  0.18536417  1.0
  Al  Al22  1  0.00090919  0.36644063  0.81282512  1.0
  Al  Al23  1  0.36644063  0.00090919  0.81282512  1.0
  Al  Al24  1  0.18004958  0.81448619  0.18536417  1.0
  Al  Al25  1  0.81714829  0.63259135  0.36469274  1.0
  Al  Al26  1  0.17653398  0.99447254  0.63823891  1.0
  Al  Al27  1  0.36565055  0.18505412  0.00177617  1.0
  Pd  Pd28  1  0.81854393  0.81854393  0.81904934  1.0

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