ScAu2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018148 · Space group: I4/mmm (#139)
Basic Information
Formula
ScAu2
MP-ID
mp-1018148
Elements
2
Sites
3
Density
13.2207
g/cm³
Volume
55.13
ų
Cell a
3.5442
Å
Cell b
3.5442
Å
Cell c
5.0525
Å
α Angle
110.52
°
β Angle
110.52
°
γ Angle
89.96
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 20.24 | 4.3885 | 38.1 | (0,0,1) |
| 27.13 | 3.2870 | 52.9 | (1,0,0) |
| 27.14 | 3.2858 | 26.8 | (1,0,-1) |
| 27.14 | 3.2858 | 26.8 | (0,1,-1) |
| 35.82 | 2.5071 | 100.0 | (1,1,-1) |
| 35.85 | 2.5052 | 99.8 | (1,-1,0) |
| 39.95 | 2.2568 | 73.9 | (0,1,1) |
| 39.95 | 2.2568 | 73.9 | (1,0,1) |
| 39.97 | 2.2557 | 73.7 | (1,0,-2) |
| 39.97 | 2.2557 | 73.7 | (0,1,-2) |
| 41.14 | 2.1943 | 12.0 | (0,0,2) |
| 41.47 | 2.1776 | 6.8 | (1,1,0) |
| 41.50 | 2.1762 | 6.6 | (1,1,-2) |
| 41.51 | 2.1756 | 13.3 | (1,-1,1) |
| 51.57 | 1.7721 | 70.9 | (2,0,-1) |
| 55.64 | 1.6518 | 5.1 | (1,1,1) |
| 55.69 | 1.6506 | 5.1 | (1,-1,-2) |
| 55.69 | 1.6506 | 5.1 | (1,-1,2) |
| 55.69 | 1.6505 | 5.2 | (1,1,-3) |
| 55.95 | 1.6435 | 5.9 | (2,0,0) |
| 55.97 | 1.6429 | 2.8 | (2,0,-2) |
| 55.97 | 1.6429 | 2.8 | (0,2,-2) |
| 58.68 | 1.5734 | 1.8 | (0,1,2) |
| 58.68 | 1.5734 | 1.8 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.87959
eV/atom
Energy/atom
-38.40239
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.4024
eV/atom
Volume/atom
18.38
ų
c/a Ratio
1.4256
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
117.569
GPa
GVRH
46.472
GPa
Young's Modulus E
123.185
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.530
Vickers Hardness Est.
3.378
GPa
Ductility
Brittle
Anisotropy
1.611
Lame λ
86.588
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.868
Family
Binary Alloy
Matrix Element
Au · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6110
Homogeneous Poisson ν
0.3250
Debye Temperature
237.0
K
Sound Velocity
2,101.0
m/s
Homogeneity
0.3250
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018148
Reference Citation
The crystal structure and related material properties of ScAu2 were obtained from the Materials Project database (MP-ID: mp-1018148, 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_ScAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54418747
_cell_length_b 3.54418703
_cell_length_c 5.05250053
_cell_angle_alpha 110.52027463
_cell_angle_beta 110.52029456
_cell_angle_gamma 89.95628852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAu2
_chemical_formula_sum 'Sc1 Au2'
_cell_volume 55.12513540
_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 -0.00000011 0.99999912 0.00000010 1.0
Au Au1 1 0.66338807 0.66338744 0.32621891 1.0
Au Au2 1 0.33661205 0.33661145 0.67378099 1.0
