CuAuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-996978 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CuAuO2

MP-ID

mp-996978

Elements

Sites

Density

9.6506

g/cm³

Volume

50.33

Å³

Cell a

2.7988

Cell b

3.2921

Cell c

6.0956

α Angle

97.32

β Angle

90.00

γ Angle

115.16

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
14.68	6.0350	76.6	(0,0,1)
29.60	3.0175	80.3	(0,0,2)
30.30	2.9502	97.6	(0,1,0)
31.83	2.8112	23.9	(0,1,-1)
35.50	2.5287	39.8	(1,-1,0)
35.71	2.5145	7.3	(0,1,1)
37.73	2.3841	100.0	(1,0,-1)
39.46	2.2837	34.8	(1,-1,-1)
39.46	2.2837	34.8	(1,0,1)
39.60	2.2757	33.4	(0,1,-2)
45.07	2.0117	10.8	(0,0,3)
45.38	1.9984	4.3	(1,0,-2)
45.38	1.9984	4.3	(1,-1,2)
45.95	1.9751	31.6	(0,1,2)
48.33	1.8830	5.9	(1,-1,-2)
48.33	1.8830	5.9	(1,0,2)
51.24	1.7829	5.8	(0,1,-3)
56.73	1.6227	17.4	(1,0,-3)
56.73	1.6227	17.4	(1,-1,3)
57.25	1.6092	6.9	(1,-2,0)
57.55	1.6015	34.2	(1,-2,1)
59.11	1.5628	4.0	(0,1,3)
60.51	1.5300	14.5	(1,-1,-3)
60.51	1.5300	14.5	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.69801

eV/atom

Energy/atom

-5.01527

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8278

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

2.1780

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2625

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.0203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.203%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6506

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadnuqe aaadutbp aaaemkve aaaescyo aaafizio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996978

Reference Citation

The crystal structure and related material properties of CuAuO2 were obtained from the Materials Project database (MP-ID: mp-996978, 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_CuAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79875602
_cell_length_b   3.29211147
_cell_length_c   6.09561905
_cell_angle_alpha   97.31841068
_cell_angle_beta   90.00001467
_cell_angle_gamma   115.15510186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAuO2
_chemical_formula_sum   'Cu1 Au1 O2'
_cell_volume   50.33142077
_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
  Cu  Cu0  1  0.50000000  -0.00000000  0.00000000  1.0
  Au  Au1  1  -0.00000000  -0.00000000  0.50000000  1.0
  O  O2  1  0.90915379  0.81830759  0.17090122  1.0
  O  O3  1  0.09084621  0.18169241  0.82909878  1.0

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