Sr2TiFeO6

High-Entropy Materials HEA

MP-ID: mp-1094048 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2TiFeO6

MP-ID

mp-1094048

Elements

Sites

Density

5.0846

g/cm³

Volume

122.45

Å³

Cell a

5.5738

Cell b

5.5743

Cell c

5.5736

α Angle

60.00

β Angle

60.01

γ Angle

60.00

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
22.56	3.9417	1.9	(1,1,0)
22.56	3.9415	1.9	(0,1,1)
22.56	3.9408	1.9	(1,0,1)
32.11	2.7871	50.0	(1,0,-1)
32.11	2.7871	50.0	(1,2,1)
32.12	2.7869	50.0	(2,1,1)
32.12	2.7869	50.0	(0,1,-1)
32.12	2.7868	100.0	(1,1,2)
39.61	2.2755	25.2	(2,0,0)
39.61	2.2755	25.2	(0,2,0)
46.05	1.9709	40.1	(2,2,0)
46.06	1.9707	40.0	(0,2,2)
46.06	1.9704	40.0	(2,0,2)
57.25	1.6091	9.4	(3,1,0)
57.25	1.6091	9.4	(3,3,2)
57.25	1.6091	18.9	(1,1,-2)
57.25	1.6091	9.4	(2,-1,-1)
57.25	1.6091	9.4	(2,3,3)
57.25	1.6091	9.4	(0,1,3)
57.25	1.6091	9.4	(0,3,1)
57.26	1.6089	18.9	(3,0,1)
57.26	1.6089	18.9	(1,0,3)
67.17	1.3936	11.5	(2,0,-2)
67.17	1.3936	11.5	(2,4,2)

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Energy Properties

Formation Energy/atom

-2.86530

eV/atom

Energy/atom

-7.80911

eV/atom

Energy above Hull

0.0220

eV/atom

Uncorrected Energy

-7.1713

eV/atom

Volume/atom

12.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2093

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034380

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

0.1149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0674

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacuvhw aaadofzy aaadvuht aaaeqbqb aaafbgex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094048

Reference Citation

The crystal structure and related material properties of Sr2TiFeO6 were obtained from the Materials Project database (MP-ID: mp-1094048, 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_Sr2TiFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57381520
_cell_length_b   5.57426347
_cell_length_c   5.57362780
_cell_angle_alpha   59.99839274
_cell_angle_beta   60.00644163
_cell_angle_gamma   59.99511527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TiFeO6
_chemical_formula_sum   'Sr2 Ti1 Fe1 O6'
_cell_volume   122.45114473
_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  0.25000000  0.25000000  0.25000000  1.0
  Sr  Sr1  1  0.75000000  0.75000000  0.75000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.74871500  0.25128500  0.25128500  1.0
  O  O5  1  0.74871800  0.25128200  0.74871800  1.0
  O  O6  1  0.74870300  0.74870300  0.25129700  1.0
  O  O7  1  0.25128500  0.74871500  0.74871500  1.0
  O  O8  1  0.25128200  0.74871800  0.25128200  1.0
  O  O9  1  0.25129700  0.25129700  0.74870300  1.0

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