Sr3Co2S2O5

High-Entropy Materials HEA

MP-ID: mp-1046608 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr3Co2S2O5

MP-ID

mp-1046608

Elements

Sites

Density

4.8395

g/cm³

Volume

180.09

Å³

Cell a

11.6584

Cell b

11.6584

Cell c

11.6584

α Angle

160.29

β Angle

160.29

γ Angle

28.01

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
7.82	11.3118	43.2	(1,1,-1)
15.67	5.6559	19.0	(2,2,-2)
22.63	3.9294	2.6	(1,0,0)
23.60	3.7706	9.0	(3,3,-3)
25.25	3.5268	3.3	(2,1,-1)
29.86	2.9927	38.0	(3,2,-2)
31.64	2.8280	1.5	(4,4,-4)
31.71	2.8214	96.1	(0,0,1)
35.75	2.5114	100.0	(4,3,-3)
39.85	2.2624	2.2	(5,5,-5)
39.91	2.2590	39.6	(3,3,-2)
42.50	2.1269	3.6	(5,4,-4)
45.46	1.9950	58.9	(1,-1,1)
46.21	1.9647	2.1	(2,0,0)
48.27	1.8853	15.4	(6,6,-6)
48.38	1.8814	3.7	(3,1,-1)
49.88	1.8281	2.3	(6,5,-5)
51.36	1.7789	1.0	(1,0,1)
51.85	1.7634	4.9	(4,2,-2)
52.71	1.7365	1.0	(2,1,0)
55.34	1.6600	13.8	(3,2,-1)
56.99	1.6160	1.5	(7,7,-7)
57.80	1.5952	8.0	(7,6,-6)
58.92	1.5675	17.5	(6,6,-5)

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Energy Properties

Formation Energy/atom

-1.81120

eV/atom

Energy/atom

-6.17442

eV/atom

Energy above Hull

0.4450

eV/atom

Uncorrected Energy

-5.5313

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034500

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

4.5917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.299%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0132

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.528

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9440

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachogt aaadvbsc aaaeabhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046608

Reference Citation

The crystal structure and related material properties of Sr3Co2S2O5 were obtained from the Materials Project database (MP-ID: mp-1046608, 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_Sr3Co2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.65835433
_cell_length_b   11.65835433
_cell_length_c   11.65835433
_cell_angle_alpha   160.29366779
_cell_angle_beta   160.29366779
_cell_angle_gamma   28.00988692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Co2S2O5
_chemical_formula_sum   'Sr3 Co2 S2 O5'
_cell_volume   180.08908636
_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  0.65917500  0.65917500  0.00000000  1.0
  Sr  Sr2  1  0.34082500  0.34082500  0.00000000  1.0
  Co  Co3  1  0.08438300  0.08438300  0.00000000  1.0
  Co  Co4  1  0.91561700  0.91561700  0.00000000  1.0
  S  S5  1  0.19118400  0.19118400  0.00000000  1.0
  S  S6  1  0.80881600  0.80881600  0.00000000  1.0
  O  O7  1  0.58502300  0.08502300  0.50000000  1.0
  O  O8  1  0.08502300  0.58502300  0.50000000  1.0
  O  O9  1  0.41497700  0.91497700  0.50000000  1.0
  O  O10  1  0.91497700  0.41497700  0.50000000  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0

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