Sr2FeSO3

High-Entropy Materials HEA

MP-ID: mp-1046652 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sr2FeSO3

MP-ID

mp-1046652

Elements

Sites

Density

4.4428

g/cm³

Volume

232.59

Å³

Cell a

4.0048

Cell b

4.0051

Cell c

14.5008

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
6.10	14.5008	100.0	(0,0,1)
12.21	7.2504	81.0	(0,0,2)
18.35	4.8336	4.5	(0,0,3)
23.04	3.8606	4.2	(0,1,1)
23.04	3.8606	4.2	(0,1,-1)
23.04	3.8603	4.2	(1,0,-1)
23.04	3.8603	4.2	(1,0,1)
24.56	3.6252	29.3	(0,0,4)
28.95	3.0840	15.9	(0,1,3)
28.95	3.0840	15.9	(0,1,-3)
28.95	3.0838	15.9	(1,0,-3)
28.95	3.0838	15.9	(1,0,3)
31.59	2.8320	99.2	(1,-1,0)
31.59	2.8319	99.2	(1,1,0)
33.34	2.6877	44.5	(0,1,4)
33.34	2.6877	44.5	(0,1,-4)
33.34	2.6876	44.5	(1,0,-4)
33.34	2.6876	44.5	(1,0,4)
36.78	2.4435	4.8	(1,-1,-3)
36.78	2.4435	4.8	(1,-1,3)
36.78	2.4434	4.8	(1,1,3)
36.78	2.4434	4.8	(1,1,-3)
37.20	2.4168	1.4	(0,0,6)
38.32	2.3490	5.6	(0,1,5)

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Energy Properties

Formation Energy/atom

-2.23110

eV/atom

Energy/atom

-6.63626

eV/atom

Energy above Hull

0.1823

eV/atom

Uncorrected Energy

-5.9477

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

3.6208

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0045

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.7646

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.440%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0558

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachoje aaaduyey aaaefxoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046652

Reference Citation

The crystal structure and related material properties of Sr2FeSO3 were obtained from the Materials Project database (MP-ID: mp-1046652, 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_Sr2FeSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00480800
_cell_length_b   4.00512000
_cell_length_c   14.50075100
_cell_angle_alpha   89.99982329
_cell_angle_beta   90.00005232
_cell_angle_gamma   90.00291846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeSO3
_chemical_formula_sum   'Sr4 Fe2 S2 O6'
_cell_volume   232.58822664
_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  0.75000000  0.75000100  0.16169000  1.0
  Sr  Sr1  1  0.25000100  0.24999900  0.83832300  1.0
  Sr  Sr2  1  0.75000200  0.75000100  0.40726300  1.0
  Sr  Sr3  1  0.25000000  0.25000000  0.59272500  1.0
  Fe  Fe4  1  0.24999700  0.25000600  0.29197600  1.0
  Fe  Fe5  1  0.75000200  0.74999700  0.70799600  1.0
  S  S6  1  0.25000100  0.25000000  0.11054000  1.0
  S  S7  1  0.75000000  0.75000000  0.88949100  1.0
  O  O8  1  0.75000100  0.25000300  0.28408100  1.0
  O  O9  1  0.25000000  0.75000200  0.28408800  1.0
  O  O10  1  0.24999900  0.74999600  0.71592000  1.0
  O  O11  1  0.74999800  0.24999900  0.71591300  1.0
  O  O12  1  0.25000000  0.25000100  0.42455700  1.0
  O  O13  1  0.75000000  0.74999900  0.57543800  1.0

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