Mg3Ta(ZnPd5)2

High-Entropy Materials HEA

MP-ID: mp-3292935 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mg3Ta(ZnPd5)2

MP-ID

mp-3292935

Elements

Sites

Density

10.0282

g/cm³

Volume

239.92

Å³

Cell a

4.0426

Cell b

5.4804

Cell c

10.8294

α Angle

89.41

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.16	10.8288	24.7	(0,0,1)
16.17	5.4801	6.1	(0,1,0)
16.37	5.4144	6.1	(0,0,2)
18.07	4.9101	5.4	(0,1,1)
18.22	4.8695	3.4	(0,1,-1)
21.99	4.0426	1.3	(1,0,0)
22.97	3.8716	2.4	(0,1,2)
23.21	3.8319	3.6	(0,1,-2)
23.49	3.7873	4.7	(1,0,1)
24.66	3.6096	1.9	(0,0,3)
27.42	3.2532	2.8	(1,1,0)
27.54	3.2393	4.2	(1,0,2)
28.60	3.1209	7.9	(1,1,1)
29.78	3.0003	2.6	(0,1,-3)
32.01	2.7961	2.6	(1,1,2)
32.19	2.7811	3.5	(1,1,-2)
32.68	2.7401	1.4	(0,2,0)
33.28	2.6925	1.3	(1,0,3)
33.83	2.6499	1.3	(0,2,-1)
36.88	2.4372	1.4	(0,1,4)
37.09	2.4240	2.4	(1,1,3)
37.19	2.4173	2.8	(0,1,-4)
37.32	2.4093	1.1	(1,1,-3)
39.74	2.2682	76.8	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.60266

eV/atom

Energy/atom

-19.88550

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8855

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

2.6788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0408

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6535

J/mol·K

Ω Parameter

0.3096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.520%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3727

smaller = more stable mixing

VEC

8.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7508

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292935

Reference Citation

The crystal structure and related material properties of Mg3Ta(ZnPd5)2 were obtained from the Materials Project database (MP-ID: mp-3292935, 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_Mg3Ta(ZnPd5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04262851
_cell_length_b   5.48043399
_cell_length_c   10.82938447
_cell_angle_alpha   89.40935007
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ta(ZnPd5)2
_chemical_formula_sum   'Mg3 Ta1 Zn2 Pd10'
_cell_volume   239.91614841
_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  0.80255882  0.85893955  1.0
  Mg  Mg1  1  0.50000000  0.30359216  0.63652404  1.0
  Mg  Mg2  1  0.50000000  0.68882858  0.37000989  1.0
  Ta  Ta3  1  0.50000000  0.19650972  0.13704167  1.0
  Zn  Zn4  1  0.00000000  0.99901006  0.50139339  1.0
  Zn  Zn5  1  0.00000000  0.50841111  0.99743166  1.0
  Pd  Pd6  1  0.50000000  0.19506081  0.38362068  1.0
  Pd  Pd7  1  0.50000000  0.79964064  0.61122350  1.0
  Pd  Pd8  1  0.50000000  0.29662940  0.89417457  1.0
  Pd  Pd9  1  0.50000000  0.70427341  0.11243654  1.0
  Pd  Pd10  1  0.00000000  0.44279079  0.24121180  1.0
  Pd  Pd11  1  0.00000000  0.55439137  0.75668099  1.0
  Pd  Pd12  1  0.00000000  0.05806252  0.74421000  1.0
  Pd  Pd13  1  0.00000000  0.94763240  0.25248407  1.0
  Pd  Pd14  1  0.00000000  0.00761280  0.00169667  1.0
  Pd  Pd15  1  0.00000000  0.49499543  0.50092098  1.0

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