CuAsO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-776320 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CuAsO3

MP-ID

mp-776320

Elements

Sites

Density

5.6764

g/cm³

Volume

109.10

Å³

Cell a

5.7878

Cell b

5.7878

Cell c

5.7878

α Angle

51.33

β Angle

51.33

γ Angle

51.33

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
17.70	5.0120	14.2	(1,1,1)
23.66	3.7598	34.1	(1,1,0)
31.48	2.8419	100.0	(2,1,1)
35.82	2.5067	28.4	(1,-1,0)
35.82	2.5067	56.9	(1,0,-1)
35.83	2.5060	4.0	(2,2,2)
36.34	2.4721	15.3	(2,1,2)
36.34	2.4721	7.6	(2,2,1)
40.22	2.2419	14.2	(2,1,0)
43.39	2.0857	2.8	(2,0,0)
48.42	1.8799	21.9	(2,0,2)
48.42	1.8799	10.9	(2,2,0)
51.57	1.7723	31.5	(3,1,2)
51.57	1.7723	15.7	(3,2,1)
51.95	1.7602	3.6	(1,1,3)
51.95	1.7602	7.3	(3,1,1)
53.10	1.7248	4.1	(3,3,2)
54.96	1.6707	3.4	(3,3,3)
57.48	1.6033	2.9	(2,-1,1)
57.48	1.6033	1.5	(2,1,-1)
61.67	1.5040	29.1	(3,1,0)
64.37	1.4472	20.2	(2,-1,-1)
64.37	1.4472	10.1	(1,1,-2)
64.71	1.4405	5.8	(3,0,2)

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Energy Properties

Formation Energy/atom

-1.25880

eV/atom

Energy/atom

-5.98144

eV/atom

Energy above Hull

0.0949

eV/atom

Uncorrected Energy

-5.5692

eV/atom

Volume/atom

10.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

50.551

GPa

G_VRH

6.569

GPa

Young's Modulus E

18.889

GPa

Poisson Ratio ν

0.438

Pugh Ratio K/G

7.695

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-11.393

Lame λ

46.172

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6915

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.471

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-11.3930

Homogeneous Poisson ν

0.4380

Debye Temperature

235.2

Sound Velocity

1,224.0

m/s

Homogeneity

0.4380

Related Tasks

Related computation task IDs (5)

aaadedbr aaadohfs aaadvwdh aaaeqeqt aaafazyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776320

Reference Citation

The crystal structure and related material properties of CuAsO3 were obtained from the Materials Project database (MP-ID: mp-776320, 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_CuAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78777091
_cell_length_b   5.78777091
_cell_length_c   5.78777135
_cell_angle_alpha   51.32919719
_cell_angle_beta   51.32919719
_cell_angle_gamma   51.32920558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsO3
_chemical_formula_sum   'Cu2 As2 O6'
_cell_volume   109.09535595
_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  0.86932900  0.86932900  0.86932900  1.0
  Cu  Cu1  1  0.13067100  0.13067100  0.13067100  1.0
  As  As2  1  0.66221700  0.66221700  0.66221700  1.0
  As  As3  1  0.33778300  0.33778300  0.33778300  1.0
  O  O4  1  0.55112600  0.93465700  0.29938100  1.0
  O  O5  1  0.70061900  0.44887400  0.06534300  1.0
  O  O6  1  0.06534300  0.70061900  0.44887400  1.0
  O  O7  1  0.93465700  0.29938100  0.55112600  1.0
  O  O8  1  0.29938100  0.55112600  0.93465700  1.0
  O  O9  1  0.44887400  0.06534300  0.70061900  1.0

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