Sr2CrSO3

High-Entropy Materials HEA

MP-ID: mp-1046654 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sr2CrSO3

MP-ID

mp-1046654

Elements

Sites

Density

4.3630

g/cm³

Volume

233.92

Å³

Cell a

3.9933

Cell b

3.9933

Cell c

14.6687

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
6.03	14.6687	64.0	(0,0,1)
12.07	7.3344	45.4	(0,0,2)
18.14	4.8896	3.6	(0,0,3)
23.08	3.8531	10.7	(1,0,1)
24.27	3.6672	17.2	(0,0,4)
28.87	3.0929	29.9	(1,0,3)
31.69	2.8237	100.0	(1,1,0)
32.29	2.7728	2.0	(1,1,1)
33.17	2.7010	88.7	(1,0,4)
36.75	2.4452	14.1	(1,1,3)
38.06	2.3643	7.5	(1,0,5)
40.31	2.2373	31.4	(1,1,4)
43.17	2.0955	16.3	(0,0,7)
43.40	2.0851	16.4	(1,0,6)
44.54	2.0345	9.9	(1,1,5)
45.42	1.9967	55.7	(2,0,0)
45.87	1.9784	1.9	(2,0,1)
47.18	1.9265	4.8	(2,0,2)
49.30	1.8485	1.3	(2,0,3)
51.55	1.7728	3.5	(2,1,1)
52.16	1.7536	8.4	(2,0,4)
54.53	1.6828	16.7	(1,1,7)
54.72	1.6775	10.5	(2,1,3)
55.12	1.6663	10.3	(1,0,8)

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Energy Properties

Formation Energy/atom

-2.43005

eV/atom

Energy/atom

-7.00422

eV/atom

Energy above Hull

0.2289

eV/atom

Uncorrected Energy

-6.3524

eV/atom

Volume/atom

16.71

Å³

c/a Ratio

3.6733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0077

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017130

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

141.2961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0699

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.052

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachojf aaaduwug aaaefyai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046654

Reference Citation

The crystal structure and related material properties of Sr2CrSO3 were obtained from the Materials Project database (MP-ID: mp-1046654, 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_Sr2CrSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99331600
_cell_length_b   3.99331600
_cell_length_c   14.66869300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CrSO3
_chemical_formula_sum   'Sr4 Cr2 S2 O6'
_cell_volume   233.91537898
_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  0.50000000  0.16467200  1.0
  Sr  Sr1  1  0.50000000  0.00000000  0.83532800  1.0
  Sr  Sr2  1  0.00000000  0.50000000  0.40788200  1.0
  Sr  Sr3  1  0.50000000  0.00000000  0.59211800  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.29272000  1.0
  Cr  Cr5  1  0.00000000  0.50000000  0.70728000  1.0
  S  S6  1  0.50000000  0.00000000  0.11983000  1.0
  S  S7  1  0.00000000  0.50000000  0.88017000  1.0
  O  O8  1  0.00000000  0.00000000  0.29001800  1.0
  O  O9  1  0.50000000  0.50000000  0.29001800  1.0
  O  O10  1  0.50000000  0.50000000  0.70998200  1.0
  O  O11  1  0.00000000  0.00000000  0.70998200  1.0
  O  O12  1  0.50000000  0.00000000  0.42346300  1.0
  O  O13  1  0.00000000  0.50000000  0.57653700  1.0

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