Sc6ZnNi6Sn5

High-Entropy Materials HEA

MP-ID: mp-3292546 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc6ZnNi6Sn5

MP-ID

mp-3292546

Elements

Sites

Density

6.8744

g/cm³

Volume

309.40

Å³

Cell a

7.2232

Cell b

7.2623

Cell c

6.7984

α Angle

90.00

β Angle

90.00

γ Angle

119.82

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
13.02	6.7984	1.3	(0,0,1)
14.06	6.3005	6.1	(0,1,0)
14.13	6.2667	29.4	(1,-1,0)
19.26	4.6078	2.0	(1,-1,1)
19.26	4.6076	1.9	(1,-1,-1)
24.52	3.6311	42.0	(1,-2,0)
24.65	3.6116	30.4	(2,-1,0)
26.22	3.3992	61.9	(0,0,2)
27.85	3.2030	1.5	(1,-2,1)
27.86	3.2028	1.5	(1,-2,-1)
27.97	3.1895	1.8	(2,-1,1)
28.33	3.1503	4.5	(0,2,0)
29.87	2.9917	1.2	(0,1,-2)
29.87	2.9915	1.2	(0,1,2)
29.90	2.9880	1.3	(1,-1,2)
29.90	2.9879	1.3	(1,-1,-2)
36.20	2.4816	90.6	(1,-2,2)
36.20	2.4814	90.7	(1,-2,-2)
36.29	2.4753	95.7	(2,-1,2)
37.81	2.3795	43.5	(1,-3,0)
37.90	2.3740	44.9	(2,-3,0)
38.05	2.3650	45.1	(3,-2,0)
38.98	2.3107	32.0	(0,2,-2)
38.98	2.3105	31.9	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.60947

eV/atom

Energy/atom

-15.77184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7718

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

0.9412

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

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

0.3655

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2673

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292546

Reference Citation

The crystal structure and related material properties of Sc6ZnNi6Sn5 were obtained from the Materials Project database (MP-ID: mp-3292546, 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_Sc6ZnNi6Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22324219
_cell_length_b   7.26226620
_cell_length_c   6.79837699
_cell_angle_alpha   90.00437548
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.82240368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6ZnNi6Sn5
_chemical_formula_sum   'Sc6 Zn1 Ni6 Sn5'
_cell_volume   309.39596073
_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  0.40745562  0.00066232  0.24178247  1.0
  Sc  Sc1  1  0.60364293  0.61462997  0.24439665  1.0
  Sc  Sc2  1  0.98785504  0.38489367  0.24429004  1.0
  Sc  Sc3  1  0.40679330  0.99933768  0.75821753  1.0
  Sc  Sc4  1  0.60296137  0.61510633  0.75570996  1.0
  Sc  Sc5  1  0.98901296  0.38537003  0.75560335  1.0
  Zn  Zn6  1  0.72513554  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.33385221  0.66801479  0.00176052  1.0
  Ni  Ni8  1  0.33430512  0.66422234  0.49781458  1.0
  Ni  Ni9  1  0.66583641  0.33198521  0.99823948  1.0
  Ni  Ni10  1  0.67008577  0.33577766  0.50218542  1.0
  Ni  Ni11  1  0.99904371  0.00001476  0.24795196  1.0
  Ni  Ni12  1  0.99902895  0.99998524  0.75204804  1.0
  Sn  Sn13  1  0.27540923  0.27142278  0.50002709  1.0
  Sn  Sn14  1  0.00398545  0.72857722  0.49997291  1.0
  Sn  Sn15  1  0.99757045  0.72983319  0.99995153  1.0
  Sn  Sn16  1  0.26773626  0.27016681  0.00004847  1.0
  Sn  Sn17  1  0.73029068  0.00000000  0.50000000  1.0

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