Sr2FeCoO6

High-Entropy Materials HEA

MP-ID: mp-1094054 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2FeCoO6

MP-ID

mp-1094054

Elements

Sites

Density

5.5004

g/cm³

Volume

116.54

Å³

Cell a

5.4746

Cell b

5.4745

Cell c

5.4753

α Angle

60.19

β Angle

60.19

γ Angle

60.20

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
32.62	2.7455	100.0	(1,-1,0)
32.62	2.7452	100.0	(0,1,-1)
32.62	2.7451	100.0	(1,0,-1)
32.71	2.7376	99.2	(1,1,2)
32.72	2.7373	99.2	(2,1,1)
32.72	2.7372	99.2	(1,2,1)
40.25	2.2405	18.3	(0,0,2)
40.25	2.2404	18.3	(0,2,0)
40.25	2.2404	18.3	(2,0,0)
40.41	2.2318	18.1	(2,2,2)
46.86	1.9386	76.1	(2,0,2)
46.87	1.9385	76.1	(0,2,2)
46.88	1.9381	76.0	(2,2,0)
58.20	1.5851	18.8	(1,-2,1)
58.21	1.5850	18.8	(2,-1,-1)
58.21	1.5849	18.8	(1,1,-2)
58.26	1.5836	18.7	(1,0,3)
58.27	1.5835	18.7	(3,0,1)
58.27	1.5835	18.7	(0,1,3)
58.27	1.5835	18.7	(0,3,1)
58.27	1.5833	18.7	(1,3,0)
58.27	1.5833	18.7	(3,1,0)
58.45	1.5790	18.5	(3,2,3)
58.45	1.5790	18.5	(2,3,3)

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Energy Properties

Formation Energy/atom

-2.09123

eV/atom

Energy/atom

-6.95884

eV/atom

Energy above Hull

0.0202

eV/atom

Uncorrected Energy

-6.1572

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061170

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

135.9733

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0384

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacuyju aaadodji aaadvsjq aaaepupo aaafbbut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094054

Reference Citation

The crystal structure and related material properties of Sr2FeCoO6 were obtained from the Materials Project database (MP-ID: mp-1094054, 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_Sr2FeCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47462160
_cell_length_b   5.47447240
_cell_length_c   5.47524742
_cell_angle_alpha   60.18830554
_cell_angle_beta   60.18535649
_cell_angle_gamma   60.19849100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeCoO6
_chemical_formula_sum   'Sr2 Fe1 Co1 O6'
_cell_volume   116.53509015
_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  0.24989300  0.24990100  0.24990800  1.0
  Sr  Sr1  1  0.75010700  0.75009900  0.75009200  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.74551700  0.25465600  0.25465200  1.0
  O  O5  1  0.74536300  0.25446700  0.74536600  1.0
  O  O6  1  0.74530800  0.74530500  0.25452900  1.0
  O  O7  1  0.25448300  0.74534400  0.74534800  1.0
  O  O8  1  0.25463700  0.74553300  0.25463400  1.0
  O  O9  1  0.25469200  0.25469500  0.74547100  1.0

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