CdAuO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997037 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CdAuO2

MP-ID

mp-997037

Elements

Sites

Density

9.4223

g/cm³

Volume

120.33

Å³

Cell a

6.7075

Cell b

6.7075

Cell c

3.2174

α Angle

90.00

β Angle

90.00

γ Angle

123.77

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
14.98	5.9160	16.3	(1,-1,0,0)
27.73	3.2174	5.2	(0,0,0,1)
28.23	3.1608	10.2	(1,1,-2,0)
30.21	2.9580	53.5	(2,-2,0,0)
31.66	2.8265	99.1	(1,-1,0,1)
32.11	2.7878	100.0	(2,0,-2,0)
39.99	2.2548	57.8	(1,1,-2,1)
41.47	2.1776	4.8	(2,-2,0,1)
41.83	2.1598	2.3	(3,-1,-2,0)
42.93	2.1069	5.1	(2,0,-2,1)
46.02	1.9720	1.6	(3,-3,0,0)
50.92	1.7932	60.7	(3,-1,-2,1)
54.58	1.6813	26.3	(3,-3,0,1)
54.87	1.6731	23.5	(4,-2,-2,0)
57.27	1.6087	11.8	(0,0,0,2)
58.39	1.5804	11.1	(2,2,-4,0)
59.55	1.5523	1.3	(1,-1,0,2)
60.65	1.5268	1.2	(3,1,-4,0)
62.58	1.4844	3.7	(4,-2,-2,1)
62.83	1.4790	7.4	(4,-4,0,0)
65.06	1.4337	1.9	(1,1,-2,2)
65.84	1.4185	1.1	(2,2,-4,1)
66.12	1.4132	11.8	(2,-2,0,2)
67.15	1.3939	11.2	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.86898

eV/atom

Energy/atom

-4.40143

eV/atom

Energy above Hull

0.0201

eV/atom

Uncorrected Energy

-4.0579

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

0.4797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

113.831

GPa

G_VRH

28.905

GPa

Young's Modulus E

79.948

GPa

Poisson Ratio ν

0.383

Pugh Ratio K/G

3.938

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.968

Lame λ

94.561

GPa

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

1.0087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7275

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.372

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.455

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9680

Homogeneous Poisson ν

0.3830

Debye Temperature

246.5

Sound Velocity

1,978.1

m/s

Homogeneity

0.3830

Related Tasks

Related computation task IDs (5)

aaacxhvw aaadocmg aaadvrip aaaeqemz aaafbdhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997037

Reference Citation

The crystal structure and related material properties of CdAuO2 were obtained from the Materials Project database (MP-ID: mp-997037, 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_CdAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70744543
_cell_length_b   6.70744543
_cell_length_c   3.21739900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.77157668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAuO2
_chemical_formula_sum   'Cd2 Au2 O4'
_cell_volume   120.32511229
_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
  Cd  Cd0  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd1  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au2  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.82292500  0.17707500  0.00000000  1.0
  O  O5  1  0.17707500  0.82292500  0.00000000  1.0
  O  O6  1  0.60895900  0.39104100  0.50000000  1.0
  O  O7  1  0.39104100  0.60895900  0.50000000  1.0

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