Basic Information
Formula
ScAlAu
MP-ID
mp-1105210
Elements
3
Sites
18
Density
7.8880
g/cm³
Volume
339.65
ų
Cell a
7.2451
Å
Cell b
7.2451
Å
Cell c
7.4716
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62c
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 18.47 | 4.8049 | 1.8 | (1,0,-1,1) |
| 23.82 | 3.7358 | 2.4 | (0,0,0,2) |
| 24.57 | 3.6225 | 100.0 | (2,-1,-1,0) |
| 27.79 | 3.2099 | 66.0 | (1,0,-1,2) |
| 34.49 | 2.6007 | 22.9 | (2,-1,-1,2) |
| 37.43 | 2.4025 | 65.1 | (2,0,-2,2) |
| 37.94 | 2.3715 | 3.3 | (3,-1,-2,0) |
| 38.91 | 2.3149 | 4.1 | (1,0,-1,3) |
| 39.88 | 2.2604 | 1.4 | (3,-1,-2,1) |
| 43.26 | 2.0915 | 43.8 | (3,0,-3,0) |
| 45.29 | 2.0022 | 52.1 | (3,-1,-2,2) |
| 46.56 | 1.9506 | 2.1 | (2,0,-2,3) |
| 48.75 | 1.8679 | 12.2 | (0,0,0,4) |
| 49.98 | 1.8249 | 3.1 | (3,0,-3,2) |
| 50.38 | 1.8113 | 18.7 | (4,-2,-2,0) |
| 52.59 | 1.7402 | 1.0 | (4,-1,-3,0) |
| 53.34 | 1.7175 | 2.6 | (3,-1,-2,3) |
| 55.34 | 1.6602 | 19.3 | (2,-1,-1,4) |
| 56.46 | 1.6298 | 2.6 | (4,-2,-2,2) |
| 58.51 | 1.5775 | 15.3 | (4,-1,-3,2) |
| 63.39 | 1.4674 | 1.2 | (3,-1,-2,4) |
| 64.06 | 1.4537 | 2.1 | (1,0,-1,5) |
| 64.42 | 1.4463 | 3.2 | (4,0,-4,2) |
| 64.42 | 1.4463 | 1.6 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
-0.76051
eV/atom
Energy/atom
-5.21115
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.2112
eV/atom
Volume/atom
18.87
ų
c/a Ratio
1.0313
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2335
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.833%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5077
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.260
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105210
Reference Citation
The crystal structure and related material properties of ScAlAu were obtained from the Materials Project database (MP-ID: mp-1105210, 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_ScAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24506582
_cell_length_b 7.24506582
_cell_length_c 7.47163700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlAu
_chemical_formula_sum 'Sc6 Al6 Au6'
_cell_volume 339.64957349
_cell_formula_units_Z 6
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 0.58999100 0.98582800 0.75000000 1.0
Sc Sc1 1 0.01417200 0.60416300 0.75000000 1.0
Sc Sc2 1 0.39583700 0.41000900 0.75000000 1.0
Sc Sc3 1 0.98582800 0.58999100 0.25000000 1.0
Sc Sc4 1 0.60416300 0.01417200 0.25000000 1.0
Sc Sc5 1 0.41000900 0.39583700 0.25000000 1.0
Al Al6 1 0.73996900 0.73996900 0.00000000 1.0
Al Al7 1 0.26003100 0.00000000 0.00000000 1.0
Al Al8 1 0.00000000 0.26003100 0.00000000 1.0
Al Al9 1 0.73996900 0.73996900 0.50000000 1.0
Al Al10 1 0.26003100 0.00000000 0.50000000 1.0
Al Al11 1 0.00000000 0.26003100 0.50000000 1.0
Au Au12 1 0.00000000 0.00000000 0.75000000 1.0
Au Au13 1 0.00000000 0.00000000 0.25000000 1.0
Au Au14 1 0.66666700 0.33333300 0.98050700 1.0
Au Au15 1 0.66666700 0.33333300 0.51949300 1.0
Au Au16 1 0.33333300 0.66666700 0.48050700 1.0
Au Au17 1 0.33333300 0.66666700 0.01949300 1.0
