Basic Information
Formula
Sc2CuAu
MP-ID
mp-867756
Elements
3
Sites
4
Density
7.9392
g/cm³
Volume
73.29
ų
Cell a
4.6974
Å
Cell b
4.6974
Å
Cell c
4.6974
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.19 | 3.8354 | 45.6 | (1,0,0) |
| 23.19 | 3.8354 | 15.2 | (1,1,1) |
| 26.84 | 3.3216 | 61.5 | (1,1,0) |
| 38.32 | 2.3487 | 100.0 | (1,0,-1) |
| 38.32 | 2.3487 | 100.0 | (2,1,1) |
| 45.27 | 2.0030 | 8.4 | (1,1,-1) |
| 45.27 | 2.0030 | 14.1 | (2,1,0) |
| 45.27 | 2.0030 | 2.8 | (0,2,1) |
| 45.27 | 2.0030 | 8.4 | (2,2,1) |
| 47.41 | 1.9177 | 14.2 | (2,0,0) |
| 47.41 | 1.9177 | 4.7 | (2,2,2) |
| 55.32 | 1.6608 | 33.4 | (2,2,0) |
| 60.77 | 1.5241 | 6.2 | (2,0,-1) |
| 60.77 | 1.5241 | 1.2 | (1,-2,0) |
| 60.77 | 1.5241 | 2.5 | (3,1,1) |
| 60.77 | 1.5241 | 1.2 | (1,3,1) |
| 60.77 | 1.5240 | 2.5 | (3,2,2) |
| 60.77 | 1.5240 | 1.2 | (2,3,2) |
| 62.53 | 1.4855 | 12.7 | (2,1,-1) |
| 62.53 | 1.4855 | 12.7 | (3,2,1) |
| 69.29 | 1.3560 | 16.6 | (2,-1,-1) |
| 69.29 | 1.3560 | 27.7 | (3,1,0) |
| 69.29 | 1.3560 | 5.5 | (0,3,1) |
| 69.29 | 1.3560 | 16.6 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.54375
eV/atom
Energy/atom
-5.55326
eV/atom
Energy above Hull
0.0007
eV/atom
Uncorrected Energy
-21.6266
eV/atom
Volume/atom
18.32
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
97.087
GPa
GVRH
36.068
GPa
Young's Modulus E
96.281
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.692
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.513
Lame λ
73.042
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2633
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.515%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4859
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.894
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867756
Reference Citation
The crystal structure and related material properties of Sc2CuAu were obtained from the Materials Project database (MP-ID: mp-867756, 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_Sc2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69741376
_cell_length_b 4.69741361
_cell_length_c 4.69741370
_cell_angle_alpha 60.00040643
_cell_angle_beta 60.00040698
_cell_angle_gamma 60.00040419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuAu
_chemical_formula_sum 'Sc2 Cu1 Au1'
_cell_volume 73.29349411
_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 0.00000006 0.00000007 0.00000006 1.0
Sc Sc1 1 0.50000077 0.50000077 0.50000078 1.0
Cu Cu2 1 0.74999906 0.74999906 0.74999906 1.0
Au Au3 1 0.25000011 0.25000010 0.25000010 1.0
