CdAgO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996964 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

CdAgO2

MP-ID

mp-996964

Elements

Sites

Density

7.7015

g/cm³

Volume

108.79

Å³

Cell a

3.4757

Cell b

4.5351

Cell c

6.9017

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

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 20)

2θ	d (Å)	I	hkl
32.46	2.7587	85.5	(1,1,0)
32.61	2.7462	79.9	(0,1,2)
35.03	2.5616	1.4	(1,1,1)
36.70	2.4488	100.0	(1,0,2)
39.75	2.2676	41.4	(0,2,0)
52.67	1.7378	14.9	(2,0,0)
53.08	1.7254	16.7	(0,0,4)
55.21	1.6638	56.6	(1,2,2)
63.33	1.4685	26.8	(2,1,2)
63.61	1.4629	24.1	(1,1,4)
67.57	1.3863	10.1	(1,3,0)
67.66	1.3847	9.6	(0,3,2)
67.96	1.3793	13.2	(2,2,0)
68.31	1.3731	14.7	(0,2,4)
78.04	1.2244	8.8	(2,0,4)
85.68	1.1338	3.9	(0,4,0)
86.75	1.1225	6.1	(3,1,0)
87.49	1.1150	5.1	(0,1,6)
89.16	1.0983	6.0	(3,0,2)
89.81	1.0920	7.0	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.86451

eV/atom

Energy/atom

-4.28923

eV/atom

Energy above Hull

0.0299

eV/atom

Uncorrected Energy

-3.9457

eV/atom

Volume/atom

13.60

Å³

c/a Ratio

1.9857

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

111.634

GPa

G_VRH

32.744

GPa

Young's Modulus E

89.483

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.409

Vickers Hardness Est.

0.666

GPa

Ductility

Brittle

Anisotropy

0.301

Lame λ

89.805

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

4.1899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8194

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3010

Homogeneous Poisson ν

0.3660

Debye Temperature

303.1

Sound Velocity

2,323.4

m/s

Homogeneity

0.3660

Related Tasks

Related computation task IDs (5)

aaadbagd aaadofol aaadvsen aaaeqdlm aaafbcjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996964

Reference Citation

The crystal structure and related material properties of CdAgO2 were obtained from the Materials Project database (MP-ID: mp-996964, 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_CdAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47567000
_cell_length_b   4.53513000
_cell_length_c   6.90167000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAgO2
_chemical_formula_sum   'Cd2 Ag2 O4'
_cell_volume   108.78836905
_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  0.48956000  0.50000000  0.75000000  1.0
  Cd  Cd1  1  0.51044000  0.50000000  0.25000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.36612000  0.00000000  0.25000000  1.0
  O  O5  1  0.63388000  0.00000000  0.75000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.00000000  0.50000000  0.00000000  1.0

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