CuAu3

Traditional Materials TRA

MP-ID: mp-1184004 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CuAu3

MP-ID

mp-1184004

Elements

Sites

Density

16.7797

g/cm³

Volume

129.53

Å³

Cell a

5.6387

Cell b

5.6387

Cell c

4.7041

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 23)

2θ	d (Å)	I	hkl
18.17	4.8833	3.2	(1,0,-1,0)
26.31	3.3879	13.9	(1,0,-1,1)
31.74	2.8194	5.1	(2,-1,-1,0)
36.81	2.4416	15.6	(2,0,-2,0)
36.81	2.4416	7.8	(2,-2,0,0)
38.27	2.3521	28.2	(0,0,0,2)
41.68	2.1671	100.0	(2,0,-2,1)
49.38	1.8457	1.5	(3,-1,-2,0)
50.54	1.8061	3.0	(2,-1,-1,2)
53.32	1.7182	3.0	(3,-1,-2,1)
54.14	1.6939	15.6	(2,0,-2,2)
62.18	1.4930	1.4	(1,0,-1,3)
66.31	1.4097	5.6	(2,2,-4,0)
66.31	1.4097	11.3	(4,-2,-2,0)
71.51	1.3194	13.7	(2,0,-2,3)
71.51	1.3194	6.8	(2,-2,0,3)
78.32	1.2208	1.8	(4,0,-4,0)
79.22	1.2091	6.9	(2,2,-4,2)
79.22	1.2091	13.9	(4,-2,-2,2)
80.35	1.1950	1.0	(3,-1,-2,3)
81.45	1.1817	9.7	(4,0,-4,1)
81.45	1.1817	4.9	(4,-4,0,1)
81.92	1.1760	3.2	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.00819

eV/atom

Energy/atom

-3.48840

eV/atom

Energy above Hull

0.0159

eV/atom

Uncorrected Energy

-40.6609

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

0.8343

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

0.921

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (4)

aaadvwah aaaemnyt aaaeqcxl aaafbaoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184004

Reference Citation

The crystal structure and related material properties of CuAu3 were obtained from the Materials Project database (MP-ID: mp-1184004, 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_CuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63869812
_cell_length_b   5.63869812
_cell_length_c   4.70413081
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu3
_chemical_formula_sum   'Cu2 Au6'
_cell_volume   129.52922015
_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
  Cu  Cu0  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu1  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au2  1  0.16935782  0.33871464  0.25000000  1.0
  Au  Au3  1  0.66128536  0.83064218  0.25000000  1.0
  Au  Au4  1  0.16935782  0.83064218  0.25000000  1.0
  Au  Au5  1  0.83064218  0.66128536  0.75000000  1.0
  Au  Au6  1  0.33871464  0.16935782  0.75000000  1.0
  Au  Au7  1  0.83064218  0.16935782  0.75000000  1.0

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