Sr3Cr2S2O5

High-Entropy Materials HEA

MP-ID: mp-1046613 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr3Cr2S2O5

MP-ID

mp-1046613

Elements

Sites

Density

4.6113

g/cm³

Volume

184.00

Å³

Cell a

4.0207

Cell b

4.0207

Cell c

11.7321

α Angle

99.87

β Angle

99.87

γ Angle

90.00

Space Group

I4/mmm

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
7.77	11.3824	33.1	(0,0,1)
15.57	5.6912	13.9	(0,0,2)
22.46	3.9594	5.8	(1,0,-1)
23.45	3.7941	12.3	(0,0,3)
25.06	3.5528	4.3	(1,0,-2)
29.64	3.0137	40.8	(1,0,-3)
31.44	2.8456	2.2	(0,0,4)
31.47	2.8430	100.0	(1,-1,0)
35.50	2.5285	50.2	(1,0,-4)
35.50	2.5285	50.2	(1,0,3)
39.59	2.2765	2.9	(0,0,5)
39.61	2.2752	50.4	(1,1,-4)
42.21	2.1410	2.9	(1,0,-5)
42.21	2.1410	2.9	(1,0,4)
45.10	2.0103	62.3	(2,0,-1)
45.84	1.9797	1.5	(2,0,-2)
47.95	1.8971	16.0	(0,0,6)
48.00	1.8956	2.6	(2,0,-3)
50.95	1.7925	2.1	(2,1,-2)
51.44	1.7764	3.5	(2,0,-4)
51.44	1.7764	3.5	(2,0,2)
52.29	1.7496	1.3	(2,1,-3)
54.90	1.6724	14.6	(2,1,-4)
56.01	1.6419	1.3	(2,0,-5)

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Energy Properties

Formation Energy/atom

-2.31283

eV/atom

Energy/atom

-7.09599

eV/atom

Energy above Hull

0.2767

eV/atom

Uncorrected Energy

-6.3927

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

2.9179

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9945

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3086

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8797

J/mol·K

Ω Parameter

109.9207

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0356

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9440

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachohb aaaeakah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046613

Reference Citation

The crystal structure and related material properties of Sr3Cr2S2O5 were obtained from the Materials Project database (MP-ID: mp-1046613, 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_Sr3Cr2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02065700
_cell_length_b   4.02065700
_cell_length_c   11.73205249
_cell_angle_alpha   99.86652742
_cell_angle_beta   99.86652742
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Cr2S2O5
_chemical_formula_sum   'Sr3 Cr2 S2 O5'
_cell_volume   184.00368493
_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  0.50000000  0.50000000  0.00000000  1.0
  Sr  Sr1  1  0.66141900  0.66141900  0.32283700  1.0
  Sr  Sr2  1  0.33858100  0.33858100  0.67716300  1.0
  Cr  Cr3  1  0.08432500  0.08432500  0.16865000  1.0
  Cr  Cr4  1  0.91567500  0.91567500  0.83135000  1.0
  S  S5  1  0.19394700  0.19394700  0.38789300  1.0
  S  S6  1  0.80605300  0.80605300  0.61210700  1.0
  O  O7  1  0.08501600  0.58501600  0.17003300  1.0
  O  O8  1  0.58501600  0.08501600  0.17003300  1.0
  O  O9  1  0.91498400  0.41498400  0.82996700  1.0
  O  O10  1  0.41498400  0.91498400  0.82996700  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0

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