Sc6ZnSn5Pd6

High-Entropy Materials HEA

MP-ID: mp-3292541 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc6ZnSn5Pd6

MP-ID

mp-3292541

Elements

Sites

Density

7.6007

g/cm³

Volume

342.39

Å³

Cell a

7.5314

Cell b

7.5911

Cell c

6.8975

α Angle

90.00

β Angle

90.00

γ Angle

119.74

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.43	6.5912	2.3	(0,1,0)
13.54	6.5394	12.4	(1,0,0)
18.70	4.7456	1.1	(1,0,-1)
23.44	3.7954	38.8	(1,1,0)
23.63	3.7657	26.9	(2,-1,0)
25.83	3.4487	42.4	(0,0,2)
27.06	3.2956	2.5	(0,2,0)
29.23	3.0558	6.3	(0,1,-2)
29.23	3.0557	6.4	(0,1,2)
29.28	3.0505	8.1	(1,0,-2)
29.28	3.0505	7.8	(1,0,2)
30.25	2.9545	1.0	(2,0,1)
35.16	2.5524	49.8	(1,1,-2)
35.16	2.5523	49.8	(1,1,2)
35.29	2.5433	55.6	(2,-1,2)
36.09	2.4884	20.1	(1,2,0)
36.22	2.4800	11.2	(2,1,0)
36.22	2.4800	11.2	(2,-3,0)
36.43	2.4661	20.3	(3,-1,0)
37.76	2.3827	26.1	(0,2,-2)
37.76	2.3826	25.8	(0,2,2)
37.92	2.3728	42.8	(2,0,-2)
37.92	2.3728	43.1	(2,0,2)
41.08	2.1971	52.5	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.85527

eV/atom

Energy/atom

-19.67722

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6772

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

0.9158

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.2823

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3546

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.220

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292541

Reference Citation

The crystal structure and related material properties of Sc6ZnSn5Pd6 were obtained from the Materials Project database (MP-ID: mp-3292541, 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_Sc6ZnSn5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53136835
_cell_length_b   7.59104912
_cell_length_c   6.89745622
_cell_angle_alpha   90.00220357
_cell_angle_beta   89.99999999
_cell_angle_gamma   119.74026213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6ZnSn5Pd6
_chemical_formula_sum   'Sc6 Zn1 Sn5 Pd6'
_cell_volume   342.39389298
_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
  Sc  Sc0  1  0.40215161  0.00117927  0.24282384  1.0
  Sc  Sc1  1  0.60978783  0.61899703  0.24535999  1.0
  Sc  Sc2  1  0.98825183  0.37985261  0.24521271  1.0
  Sc  Sc3  1  0.40097234  0.99882073  0.75717616  1.0
  Sc  Sc4  1  0.60839922  0.62014739  0.75478729  1.0
  Sc  Sc5  1  0.99079080  0.38100297  0.75464001  1.0
  Zn  Zn6  1  0.71588843  0.00000000  1.00000000  1.0
  Sn  Sn7  1  0.27720880  0.27414421  0.49996240  1.0
  Sn  Sn8  1  0.00306459  0.72585579  0.50003760  1.0
  Sn  Sn9  1  0.99770469  0.71985950  0.99996153  1.0
  Sn  Sn10  1  0.27784519  0.28014050  0.00003847  1.0
  Sn  Sn11  1  0.72544505  1.00000000  0.50000000  1.0
  Pd  Pd12  1  0.33676040  0.67000772  0.00223480  1.0
  Pd  Pd13  1  0.33390009  0.66394023  0.49711951  1.0
  Pd  Pd14  1  0.66675267  0.32999228  0.99776520  1.0
  Pd  Pd15  1  0.66996186  0.33605977  0.50288049  1.0
  Pd  Pd16  1  0.99757204  0.00002948  0.24086358  1.0
  Pd  Pd17  1  0.99754256  0.99997052  0.75913642  1.0

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