Ba2CaOsO6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6739 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2CaOsO6

MP-ID

mp-6739

Elements

Sites

Density

6.6136

g/cm³

Volume

150.89

Å³

Cell a

5.9757

Cell b

5.9757

Cell c

5.9757

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
18.18	4.8792	25.2	(1,1,1)
29.90	2.9879	100.0	(2,1,1)
35.22	2.5481	12.0	(2,2,1)
36.84	2.4396	3.1	(2,2,2)
42.80	2.1127	29.9	(2,2,0)
46.86	1.9388	4.5	(3,2,2)
53.09	1.7251	39.9	(3,3,2)
56.59	1.6264	5.4	(3,3,1)
62.13	1.4939	18.5	(4,2,2)
65.32	1.4285	5.1	(3,1,-1)
70.47	1.3362	18.2	(4,3,1)
73.48	1.2888	1.6	(4,4,3)
78.40	1.2198	6.1	(4,4,4)
81.30	1.1834	2.9	(5,3,3)
86.10	1.1293	21.7	(5,4,3)
88.97	1.1002	2.9	(5,4,4)

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Energy Properties

Formation Energy/atom

-2.68141

eV/atom

Energy/atom

-7.35728

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9451

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013260

μB/Å³

Elastic Properties

K_VRH

123.932

GPa

G_VRH

14.336

GPa

Young's Modulus E

41.411

GPa

Poisson Ratio ν

0.444

Pugh Ratio K/G

8.645

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-568,126,976,741,951,614,215,985,790,802,960,337,171,458,344,186,326,523,208,916,870,474,840,215,713,520,314,903,375,520,896,826,484,930,086,174,720.000

Lame λ

114.375

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

13.0116

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.918%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1308

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.470

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-568,126,976,741,951,614,215,985,790,802,960,337,171,458,344,186,326,523,208,916,870,474,840,215,713,520,314,903,375,520,896,826,484,930,086,174,720.0000

Homogeneous Poisson ν

0.4440

Debye Temperature

278.0

Sound Velocity

1,676.5

m/s

Homogeneity

0.4440

Related Tasks

Related computation task IDs (5)

aaadmjor aaadsrdh aaaeuoxt aaaezsju aaafdjjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6739

Reference Citation

The crystal structure and related material properties of Ba2CaOsO6 were obtained from the Materials Project database (MP-ID: mp-6739, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba2CaOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97573254
_cell_length_b   5.97573254
_cell_length_c   5.97573254
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaOsO6
_chemical_formula_sum   'Ba2 Ca1 Os1 O6'
_cell_volume   150.88930402
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.25000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.77025300  0.22974700  0.22974700  1.0
  O  O5  1  0.77025300  0.22974700  0.77025300  1.0
  O  O6  1  0.77025300  0.77025300  0.22974700  1.0
  O  O7  1  0.22974700  0.77025300  0.77025300  1.0
  O  O8  1  0.22974700  0.77025300  0.22974700  1.0
  O  O9  1  0.22974700  0.22974700  0.77025300  1.0

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