Sr2HfFeO6

High-Entropy Materials HEA

MP-ID: mp-1078912 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2HfFeO6

MP-ID

mp-1078912

Elements

Sites

Density

6.4416

g/cm³

Volume

260.66

Å³

Cell a

5.7071

Cell b

5.7071

Cell c

8.0028

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
19.10	4.6466	28.7	(1,0,-1)
19.10	4.6466	28.7	(0,1,-1)
19.10	4.6466	57.5	(1,0,1)
22.03	4.0356	15.2	(1,1,0)
22.03	4.0354	15.2	(1,-1,0)
22.22	4.0014	14.9	(0,0,2)
31.35	2.8535	100.0	(2,0,0)
31.35	2.8535	100.0	(0,2,0)
31.48	2.8415	98.9	(1,1,-2)
31.48	2.8414	98.9	(1,1,2)
31.49	2.8414	98.9	(1,-1,-2)
31.49	2.8414	98.9	(1,-1,2)
36.97	2.4317	6.2	(2,1,-1)
36.97	2.4317	6.2	(1,2,-1)
36.97	2.4317	6.2	(2,1,1)
36.97	2.4317	6.2	(1,2,1)
36.97	2.4316	6.2	(2,-1,-1)
36.97	2.4316	6.2	(1,-2,1)
36.97	2.4316	6.2	(2,-1,1)
36.97	2.4316	6.2	(1,-2,-1)
37.21	2.4166	6.3	(1,0,-3)
37.21	2.4166	6.3	(0,1,-3)
37.21	2.4166	12.5	(1,0,3)
44.92	2.0178	65.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.97566

eV/atom

Energy/atom

-8.12565

eV/atom

Energy above Hull

0.0420

eV/atom

Uncorrected Energy

-7.4879

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

1.4023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0140

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000050

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

5.8317

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0932

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacvrej aaadocuj aaadvroo aaaepwps aaafbdky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078912

Reference Citation

The crystal structure and related material properties of Sr2HfFeO6 were obtained from the Materials Project database (MP-ID: mp-1078912, 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_Sr2HfFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70706800
_cell_length_b   5.70706500
_cell_length_c   8.00281400
_cell_angle_alpha   90.00025939
_cell_angle_beta   90.00027659
_cell_angle_gamma   89.99629544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfFeO6
_chemical_formula_sum   'Sr4 Hf2 Fe2 O12'
_cell_volume   260.65651770
_cell_formula_units_Z   2
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  0.00000000  0.49999700  0.75015100  1.0
  Sr  Sr1  1  0.49999900  0.00000200  0.24985300  1.0
  Sr  Sr2  1  0.00000000  0.49999700  0.24985300  1.0
  Sr  Sr3  1  0.49999800  0.00000200  0.75015100  1.0
  Hf  Hf4  1  0.50000000  0.49999600  0.99999100  1.0
  Hf  Hf5  1  0.00000300  0.00000500  0.49999800  1.0
  Fe  Fe6  1  0.50000500  0.50000500  0.50000000  1.0
  Fe  Fe7  1  0.00000000  0.99999700  0.00000100  1.0
  O  O8  1  0.50000100  0.50000300  0.74322000  1.0
  O  O9  1  0.00000000  0.99999900  0.24315700  1.0
  O  O10  1  0.49999900  0.50000000  0.25677100  1.0
  O  O11  1  0.99999800  0.99999700  0.75684200  1.0
  O  O12  1  0.75430700  0.75430800  0.00000400  1.0
  O  O13  1  0.25456500  0.25456500  0.50000100  1.0
  O  O14  1  0.24569000  0.24569000  0.00000200  1.0
  O  O15  1  0.74543800  0.74543900  0.50000000  1.0
  O  O16  1  0.75432000  0.24567800  0.00000300  1.0
  O  O17  1  0.25457800  0.74542200  0.50000000  1.0
  O  O18  1  0.24567900  0.75431900  0.00000300  1.0
  O  O19  1  0.74542100  0.25457900  0.50000000  1.0

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