AlAu2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018179 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

AlAu2

MP-ID

mp-1018179

Elements

Sites

Density

14.2168

g/cm³

Volume

49.16

Å³

Cell a

3.3430

Cell b

3.3430

Cell c

4.9940

α Angle

109.55

β Angle

109.55

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 19)

2θ	d (Å)	I	hkl
20.19	4.3991	12.8	(0,0,1)
28.56	3.1250	55.2	(1,0,-1)
38.07	2.3639	63.3	(1,1,-1)
40.94	2.2046	100.0	(1,0,-2)
41.03	2.1995	9.2	(0,0,2)
43.46	2.0823	7.7	(1,1,-2)
54.93	1.6715	22.1	(2,0,-1)
57.21	1.6103	14.2	(1,1,-3)
59.13	1.5625	3.1	(2,0,-2)
63.07	1.4739	12.4	(2,1,-2)
63.44	1.4664	6.2	(0,0,3)
70.73	1.3320	40.7	(2,1,-3)
70.80	1.3308	7.6	(2,0,-3)
76.44	1.2461	14.8	(1,1,-4)
81.42	1.1819	7.4	(2,2,-2)
81.88	1.1765	7.5	(1,0,-4)
84.97	1.1415	1.2	(2,2,-3)
88.43	1.1055	2.7	(3,0,-2)
88.75	1.1023	10.7	(2,0,-4)

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Energy Properties

Formation Energy/atom

-0.31741

eV/atom

Energy/atom

-36.28475

eV/atom

Energy above Hull

0.0159

eV/atom

Uncorrected Energy

-36.2848

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

1.4939

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

127.617

GPa

G_VRH

25.387

GPa

Young's Modulus E

71.425

GPa

Poisson Ratio ν

0.407

Pugh Ratio K/G

5.027

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.485

Lame λ

110.692

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

Score

0.857

Family

Binary Alloy

Matrix Element

Au · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4850

Homogeneous Poisson ν

0.4070

Debye Temperature

177.4

Sound Velocity

1,514.1

m/s

Homogeneity

0.4070

Related Tasks

Related computation task IDs (5)

aaacimqf aaaegznc aaaeusdm aaafagyt aaafwwsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018179

Reference Citation

The crystal structure and related material properties of AlAu2 were obtained from the Materials Project database (MP-ID: mp-1018179, 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_AlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34302895
_cell_length_b   3.34302895
_cell_length_c   4.99397480
_cell_angle_alpha   109.55467497
_cell_angle_beta   109.55467497
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu2
_chemical_formula_sum   'Al1 Au2'
_cell_volume   49.16337229
_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
  Al  Al0  1  0.00000000  0.00000000  -0.00000000  1.0
  Au  Au1  1  0.65627180  0.65627180  0.31254559  1.0
  Au  Au2  1  0.34372820  0.34372820  0.68745441  1.0

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