Sc8Zn5Cd4Au3

High-Entropy Materials HEA

MP-ID: mp-3296479 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sc8Zn5Cd4Au3

MP-ID

mp-3296479

Elements

Sites

Density

7.3540

g/cm³

Volume

390.01

Å³

Cell a

7.4544

Cell b

7.4782

Cell c

6.9963

α Angle

89.91

β Angle

89.97

γ Angle

89.98

Space Group

Point Group

Crystal System

Triclinic

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
11.83	7.4781	8.4	(0,1,0)
11.87	7.4544	39.0	(1,0,0)
12.65	6.9963	8.2	(0,0,1)
16.79	5.2802	11.8	(1,1,0)
16.80	5.2787	16.8	(1,-1,0)
17.34	5.1131	4.7	(0,1,1)
17.37	5.1049	10.1	(0,1,-1)
17.38	5.1029	2.0	(1,0,1)
17.39	5.0999	11.8	(1,0,-1)
21.06	4.2177	6.2	(1,1,1)
21.08	4.2153	2.1	(1,-1,-1)
21.09	4.2124	5.3	(1,-1,1)
23.80	3.7391	30.4	(0,2,0)
23.87	3.7272	11.2	(2,0,0)
25.46	3.4982	100.0	(0,0,2)
26.67	3.3426	17.7	(1,2,0)
26.68	3.3418	17.8	(1,-2,0)
26.72	3.3362	26.7	(2,1,0)
26.73	3.3355	26.7	(2,-1,0)
27.02	3.2999	1.7	(0,2,1)
27.06	3.2955	1.3	(0,2,-1)
27.10	3.2903	1.9	(2,0,1)
27.11	3.2887	1.8	(2,0,-1)
28.15	3.1706	1.5	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.50959

eV/atom

Energy/atom

-18.90538

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9054

eV/atom

Volume/atom

19.50

Å³

c/a Ratio

0.9386

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

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 · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

0.3561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.514%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3900

smaller = more stable mixing

VEC

8.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.528

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfolr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296479

Reference Citation

The crystal structure and related material properties of Sc8Zn5Cd4Au3 were obtained from the Materials Project database (MP-ID: mp-3296479, 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_Sc8Zn5Cd4Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45441678
_cell_length_b   7.47815309
_cell_length_c   6.99631436
_cell_angle_alpha   89.90841967
_cell_angle_beta   89.96630015
_cell_angle_gamma   89.98388193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Zn5Cd4Au3
_chemical_formula_sum   'Sc8 Zn5 Cd4 Au3'
_cell_volume   390.01085072
_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  0.15656709  0.15141752  0.99843568  1.0
  Sc  Sc1  1  0.85184978  0.84595951  0.00206548  1.0
  Sc  Sc2  1  0.64656058  0.34971539  0.50235318  1.0
  Sc  Sc3  1  0.33999855  0.65237901  0.50224595  1.0
  Sc  Sc4  1  0.68671417  0.31114001  0.99726292  1.0
  Sc  Sc5  1  0.30660286  0.68914382  0.99758020  1.0
  Sc  Sc6  1  0.81698103  0.80863569  0.49884963  1.0
  Sc  Sc7  1  0.19481069  0.18653119  0.50268082  1.0
  Zn  Zn8  1  0.37559634  0.37614443  0.20995035  1.0
  Zn  Zn9  1  0.62865139  0.63071352  0.79217670  1.0
  Zn  Zn10  1  0.62280027  0.62449467  0.21038277  1.0
  Zn  Zn11  1  0.87064283  0.12858593  0.70719659  1.0
  Zn  Zn12  1  0.87166328  0.13040740  0.29190445  1.0
  Cd  Cd13  1  0.50806937  0.00077748  0.25242977  1.0
  Cd  Cd14  1  0.51055961  0.99518719  0.74812017  1.0
  Cd  Cd15  1  0.99671339  0.49181096  0.25241581  1.0
  Cd  Cd16  1  0.99032451  0.49422013  0.74780965  1.0
  Au  Au17  1  0.37647056  0.37760053  0.78701101  1.0
  Au  Au18  1  0.12507082  0.87746068  0.27976581  1.0
  Au  Au19  1  0.12335389  0.87767193  0.71936204  1.0

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