Ba2LiOsO6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-10584 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2LiOsO6

MP-ID

mp-10584

Elements

Sites

Density

6.8169

g/cm³

Volume

138.32

Å³

Cell a

5.8049

Cell b

5.8049

Cell c

5.8049

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
18.72	4.7397	46.4	(1,1,1)
30.81	2.9025	100.0	(2,1,1)
36.29	2.4752	23.0	(2,2,1)
37.97	2.3699	5.9	(2,2,2)
44.13	2.0524	31.0	(2,2,0)
48.33	1.8834	9.0	(3,2,2)
54.78	1.6757	40.2	(3,3,2)
58.41	1.5799	9.0	(3,3,3)
64.18	1.4512	19.2	(4,2,2)
67.50	1.3876	8.6	(4,3,2)
72.87	1.2980	18.2	(4,3,1)
76.02	1.2519	2.8	(4,4,3)
77.06	1.2376	1.4	(4,4,2)
81.17	1.1849	6.4	(4,4,4)
84.23	1.1495	4.9	(5,2,2)
89.29	1.0970	22.5	(5,2,1)

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Energy Properties

Formation Energy/atom

-2.44201

eV/atom

Energy/atom

-7.10821

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.6960

eV/atom

Volume/atom

13.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005140

μB/Å³

Elastic Properties

K_VRH

82.233

GPa

G_VRH

43.765

GPa

Young's Modulus E

111.512

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.879

Vickers Hardness Est.

5.722

GPa

Ductility

Brittle

Anisotropy

0.740

Lame λ

53.056

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

2.4150

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1336

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.282

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

0.7400

Homogeneous Poisson ν

0.2740

Debye Temperature

497.7

Sound Velocity

2,821.1

m/s

Homogeneity

0.2740

Related Tasks

Related computation task IDs (3)

aaacepff aaaddmfx aaadswxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10584

Reference Citation

The crystal structure and related material properties of Ba2LiOsO6 were obtained from the Materials Project database (MP-ID: mp-10584, 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_Ba2LiOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80491675
_cell_length_b   5.80491675
_cell_length_c   5.80491675
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiOsO6
_chemical_formula_sum   'Ba2 Li1 Os1 O6'
_cell_volume   138.31618126
_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  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.23318300  0.76681700  0.23318300  1.0
  O  O5  1  0.76681700  0.76681700  0.23318300  1.0
  O  O6  1  0.76681700  0.23318300  0.76681700  1.0
  O  O7  1  0.23318300  0.23318300  0.76681700  1.0
  O  O8  1  0.23318300  0.76681700  0.76681700  1.0
  O  O9  1  0.76681700  0.23318300  0.23318300  1.0

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