CaOsO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016900 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CaOsO3

MP-ID

mp-1016900

Elements

Sites

Density

7.4863

g/cm³

Volume

61.73

Å³

Cell a

3.9522

Cell b

3.9522

Cell c

3.9522

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 12)

2θ	d (Å)	I	hkl
22.50	3.9522	69.2	(1,0,0)
32.03	2.7946	100.0	(1,1,0)
39.49	2.2818	7.9	(1,1,1)
45.92	1.9761	30.8	(2,0,0)
51.72	1.7675	30.5	(2,1,0)
57.08	1.6135	39.5	(2,1,1)
66.97	1.3973	18.7	(2,2,0)
71.63	1.3174	14.5	(2,2,1)
76.17	1.2498	17.1	(3,1,0)
80.62	1.1916	4.5	(3,1,1)
85.02	1.1409	6.4	(2,2,2)
89.39	1.0961	6.9	(3,2,0)

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Energy Properties

Formation Energy/atom

-1.97654

eV/atom

Energy/atom

-7.59191

eV/atom

Energy above Hull

0.2566

eV/atom

Uncorrected Energy

-7.1797

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0544

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017080

μB/Å³

Elastic Properties

K_VRH

190.541

GPa

G_VRH

38.385

GPa

Young's Modulus E

107.909

GPa

Poisson Ratio ν

0.406

Pugh Ratio K/G

4.964

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.290

Lame λ

164.951

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

3.8570

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.206%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9780

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.403

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2900

Homogeneous Poisson ν

0.4060

Debye Temperature

351.9

Sound Velocity

2,565.3

m/s

Homogeneity

0.4060

Related Tasks

Related computation task IDs (5)

aaaddjga aaadnuzh aaadwfrd aaaeteox aaafcurz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016900

Reference Citation

The crystal structure and related material properties of CaOsO3 were obtained from the Materials Project database (MP-ID: mp-1016900, 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_CaOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95216300
_cell_length_b   3.95216300
_cell_length_c   3.95216300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsO3
_chemical_formula_sum   'Ca1 Os1 O3'
_cell_volume   61.73117507
_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
  Ca  Ca0  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

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