AlAu3

Traditional Materials TRA

MP-ID: mp-1183223 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlAu3

MP-ID

mp-1183223

Elements

Sites

Density

15.3079

g/cm³

Volume

134.05

Å³

Cell a

5.7953

Cell b

5.7953

Cell c

4.6088

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
17.67	5.0189	6.2	(1,0,-1,0)
26.25	3.3947	27.3	(1,0,-1,1)
30.86	2.8976	10.6	(2,-1,-1,0)
35.78	2.5094	24.1	(2,0,-2,0)
39.09	2.3044	25.4	(0,0,0,2)
40.95	2.2039	100.0	(2,0,-2,1)
43.20	2.0942	1.4	(1,0,-1,2)
47.96	1.8970	3.2	(3,-1,-2,0)
50.61	1.8036	5.5	(2,-1,-1,2)
52.14	1.7542	5.7	(3,-1,-2,1)
54.03	1.6973	15.0	(2,0,-2,2)
54.88	1.6730	2.2	(3,0,-3,0)
63.31	1.4690	2.5	(1,0,-1,3)
63.52	1.4646	2.8	(3,-1,-2,2)
64.30	1.4488	17.7	(4,-2,-2,0)
69.42	1.3538	2.2	(3,0,-3,2)
70.70	1.3325	3.4	(4,-1,-3,1)
72.08	1.3102	19.3	(2,0,-2,3)
75.82	1.2547	2.8	(4,0,-4,0)
77.88	1.2265	20.9	(4,-2,-2,2)
79.10	1.2107	15.0	(4,0,-4,1)
80.44	1.1939	1.7	(3,-1,-2,3)
83.99	1.1522	3.0	(0,0,0,4)
87.28	1.1171	3.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.19912

eV/atom

Energy/atom

-39.82086

eV/atom

Energy above Hull

0.0661

eV/atom

Uncorrected Energy

-39.8209

eV/atom

Volume/atom

16.76

Å³

c/a Ratio

0.7953

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

Elastic data not available

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

Related Tasks

Related computation task IDs (5)

aaadogwm aaadvqxa aaaelylw aaaeqehj aaafbdho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183223

Reference Citation

The crystal structure and related material properties of AlAu3 were obtained from the Materials Project database (MP-ID: mp-1183223, 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…

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Raw CIF Data

# generated using pymatgen
data_AlAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79528669
_cell_length_b   5.79528669
_cell_length_c   4.60881080
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAu3
_chemical_formula_sum   'Al2 Au6'
_cell_volume   134.05078632
_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
  Al  Al0  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al1  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au2  1  0.17068376  0.34136652  0.25000000  1.0
  Au  Au3  1  0.65863348  0.82931624  0.25000000  1.0
  Au  Au4  1  0.17068376  0.82931624  0.25000000  1.0
  Au  Au5  1  0.82931624  0.65863348  0.75000000  1.0
  Au  Au6  1  0.34136652  0.17068376  0.75000000  1.0
  Au  Au7  1  0.82931624  0.17068376  0.75000000  1.0

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