ScAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972895 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ScAu3

MP-ID

mp-972895

Elements

Sites

Density

14.5753

g/cm³

Volume

144.88

Å³

Cell a

5.9186

Cell b

5.9186

Cell c

4.7759

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.30	5.1257	6.7	(1,0,-1,0)
25.49	3.4942	18.2	(1,0,-1,1)
30.20	2.9593	7.9	(2,-1,-1,0)
35.01	2.5628	23.8	(2,0,-2,0)
37.67	2.3879	26.1	(0,0,0,2)
39.92	2.2582	100.0	(2,0,-2,1)
41.73	2.1646	1.6	(1,0,-1,2)
49.02	1.8584	4.4	(2,-1,-1,2)
50.86	1.7952	5.8	(3,-1,-2,1)
52.37	1.7471	15.2	(2,0,-2,2)
53.64	1.7086	1.1	(3,0,-3,0)
60.94	1.5203	1.8	(1,0,-1,3)
62.80	1.4797	17.7	(4,-2,-2,0)
67.40	1.3895	1.8	(3,0,-3,2)
68.92	1.3625	2.6	(4,-1,-3,1)
69.51	1.3523	19.7	(2,0,-2,3)
73.97	1.2814	1.8	(4,0,-4,0)
75.60	1.2578	20.9	(4,-2,-2,2)
77.06	1.2376	10.0	(4,0,-4,1)
77.06	1.2376	5.0	(0,4,-4,1)
77.63	1.2300	1.2	(3,-1,-2,3)
80.43	1.1940	3.0	(0,0,0,4)
86.12	1.1291	2.6	(4,0,-4,2)
86.12	1.1291	1.3	(0,4,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.63086

eV/atom

Energy/atom

-41.41920

eV/atom

Energy above Hull

0.0666

eV/atom

Uncorrected Energy

-41.4192

eV/atom

Volume/atom

18.11

Å³

c/a Ratio

0.8069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

116.515

GPa

G_VRH

29.776

GPa

Young's Modulus E

82.316

GPa

Poisson Ratio ν

0.382

Pugh Ratio K/G

3.913

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.557

Lame λ

96.664

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.842

Family

Binary Alloy

Matrix Element

Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5570

Homogeneous Poisson ν

0.3820

Debye Temperature

182.9

Sound Velocity

1,614.1

m/s

Homogeneity

0.3820

Related Tasks

Related computation task IDs (5)

aaadofao aaadvwdc aaaelrwu aaaeqfdr aaafbdhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972895

Reference Citation

The crystal structure and related material properties of ScAu3 were obtained from the Materials Project database (MP-ID: mp-972895, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ScAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91861590
_cell_length_b   5.91861522
_cell_length_c   4.77585005
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu3
_chemical_formula_sum   'Sc2 Au6'
_cell_volume   144.88437804
_cell_formula_units_Z   2
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  0.33333400  0.66666800  0.75000000  1.0
  Sc  Sc1  1  0.66666600  0.33333300  0.25000000  1.0
  Au  Au2  1  0.16715553  0.33431105  0.25000000  1.0
  Au  Au3  1  0.66568895  0.83284547  0.25000000  1.0
  Au  Au4  1  0.16715453  0.83284547  0.25000000  1.0
  Au  Au5  1  0.83284447  0.66568995  0.75000000  1.0
  Au  Au6  1  0.33431205  0.16715553  0.75000000  1.0
  Au  Au7  1  0.83284347  0.16715553  0.75000000  1.0

Get direct link