CdOsO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016882 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CdOsO3

MP-ID

mp-1016882

Elements

Sites

Density

9.4984

g/cm³

Volume

61.30

Å³

Cell a

3.9429

Cell b

3.9429

Cell c

3.9429

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
22.55	3.9429	11.6	(1,0,0)
32.10	2.7881	100.0	(1,1,0)
46.04	1.9715	27.3	(2,0,0)
51.85	1.7633	5.1	(2,1,0)
57.23	1.6097	39.2	(2,1,1)
67.15	1.3940	16.7	(2,2,0)
71.83	1.3143	2.5	(2,2,1)
76.38	1.2469	16.9	(3,1,0)
85.27	1.1382	5.8	(2,2,2)
89.65	1.0936	1.2	(3,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.03500

eV/atom

Energy/atom

-6.44125

eV/atom

Energy above Hull

0.3596

eV/atom

Uncorrected Energy

-6.0291

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0344

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

μB/Å³

Elastic Properties

K_VRH

192.236

GPa

G_VRH

22.110

GPa

Young's Modulus E

63.881

GPa

Poisson Ratio ν

0.445

Pugh Ratio K/G

8.695

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.062

Lame λ

177.496

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

3.7576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.965%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7499

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.709

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.0620

Homogeneous Poisson ν

0.4450

Debye Temperature

235.5

Sound Velocity

1,737.4

m/s

Homogeneity

0.4450

Related Tasks

Related computation task IDs (5)

aaaddbrs aaadnvun aaadweic aaaetcth aaafcwsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016882

Reference Citation

The crystal structure and related material properties of CdOsO3 were obtained from the Materials Project database (MP-ID: mp-1016882, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CdOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94293500
_cell_length_b   3.94293500
_cell_length_c   3.94293500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdOsO3
_chemical_formula_sum   'Cd1 Os1 O3'
_cell_volume   61.29977114
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link