Sr2CrOsO6

High-Entropy Materials HEA

MP-ID: mp-1078354 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Sr2CrOsO6

MP-ID

mp-1078354

Elements

Sites

Density

6.8775

g/cm³

Volume

123.97

Å³

Cell a

5.5772

Cell b

5.5771

Cell c

5.5771

α Angle

60.47

β Angle

60.47

γ Angle

60.47

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
19.38	4.5807	39.3	(1,0,0)
19.38	4.5806	39.4	(0,1,0)
19.38	4.5806	39.4	(0,0,1)
19.56	4.5374	38.9	(1,1,1)
22.47	3.9576	15.6	(1,1,0)
22.47	3.9575	15.6	(0,1,1)
22.47	3.9575	15.6	(1,0,1)
31.86	2.8085	99.4	(1,0,-1)
31.86	2.8084	99.4	(1,-1,0)
31.87	2.8084	99.4	(0,1,-1)
32.10	2.7885	100.0	(2,1,1)
32.10	2.7884	100.0	(1,2,1)
32.10	2.7884	100.0	(1,1,2)
37.57	2.3943	7.7	(1,1,-1)
37.57	2.3943	7.7	(1,-1,-1)
37.57	2.3942	7.7	(1,-1,1)
37.67	2.3881	12.2	(2,1,0)
37.67	2.3880	4.3	(1,2,0)
37.67	2.3880	4.3	(2,0,1)
37.67	2.3880	12.2	(0,2,1)
37.67	2.3880	4.3	(0,1,2)
37.67	2.3880	12.2	(1,0,2)
37.87	2.3757	7.4	(2,2,1)
37.87	2.3757	7.4	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.49275

eV/atom

Energy/atom

-7.88806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.2760

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

8.8685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0347

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.808

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmsle aaaeujwa aaaezqna aaaezxzt aaafwxqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078354

Reference Citation

The crystal structure and related material properties of Sr2CrOsO6 were obtained from the Materials Project database (MP-ID: mp-1078354, 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_Sr2CrOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57719454
_cell_length_b   5.57714305
_cell_length_c   5.57707007
_cell_angle_alpha   60.47161309
_cell_angle_beta   60.47241417
_cell_angle_gamma   60.47128126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CrOsO6
_chemical_formula_sum   'Sr2 Cr1 Os1 O6'
_cell_volume   123.97252195
_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
  Sr  Sr0  1  0.74968100  0.74986100  0.74977900  1.0
  Sr  Sr1  1  0.25011600  0.25026200  0.25018600  1.0
  Cr  Cr2  1  0.50048700  0.49975000  0.50005800  1.0
  Os  Os3  1  0.00005300  0.99995500  0.00001700  1.0
  O  O4  1  0.70904200  0.79402800  0.24819200  1.0
  O  O5  1  0.79391100  0.24818400  0.70923800  1.0
  O  O6  1  0.24815600  0.70916000  0.79385600  1.0
  O  O7  1  0.29079000  0.20618600  0.75171000  1.0
  O  O8  1  0.20606500  0.75172500  0.29095000  1.0
  O  O9  1  0.75169900  0.29088800  0.20601300  1.0

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