Sr3CaCo2S2O5

High-Entropy Materials HEA

MP-ID: mp-1048637 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Sr3CaCo2S2O5

MP-ID

mp-1048637

Elements

Sites

Density

4.2238

g/cm³

Volume

222.09

Å³

Cell a

14.7436

Cell b

14.7436

Cell c

14.7436

α Angle

164.74

β Angle

164.74

γ Angle

21.65

Space Group

I-4m2

Point Group

-42m

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	14.4812	100.0	(1,1,-1)
12.22	7.2406	5.1	(2,2,-2)
22.92	3.8809	5.4	(1,0,-1)
24.53	3.6290	4.2	(2,1,-2)
24.59	3.6203	1.3	(4,4,-4)
27.49	3.2443	2.4	(3,2,-3)
31.45	2.8442	79.7	(4,3,-4)
32.33	2.7692	36.6	(1,-1,0)
32.93	2.7199	9.6	(2,0,-1)
34.68	2.5865	5.0	(3,1,-2)
36.13	2.4863	35.0	(5,4,-5)
37.44	2.4020	14.9	(4,2,-3)
41.04	2.1995	2.7	(5,3,-4)
41.32	2.1850	5.2	(6,5,-6)
43.76	2.0688	4.0	(7,7,-7)
46.37	1.9581	32.1	(1,-1,1)
46.82	1.9405	3.1	(2,0,-2)
50.14	1.8195	1.8	(7,5,-6)
50.41	1.8102	9.2	(8,8,-8)
52.33	1.7482	1.4	(2,-1,-1)
52.87	1.7318	2.0	(8,7,-8)
55.44	1.6573	6.0	(8,6,-7)
57.11	1.6128	28.0	(5,2,-4)
60.15	1.5383	15.2	(6,3,-5)

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Energy Properties

Formation Energy/atom

-2.11728

eV/atom

Energy/atom

-6.29915

eV/atom

Energy above Hull

0.2573

eV/atom

Uncorrected Energy

-5.7055

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.385

Element Family

Metalloid-Nonmetal

Solute Fraction

0.615

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4791

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.2975

J/mol·K

Ω Parameter

1.4175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0438

smaller = more stable mixing

VEC

4.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.907

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachrhy aaacxmao aaaduxeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048637

Reference Citation

The crystal structure and related material properties of Sr3CaCo2S2O5 were obtained from the Materials Project database (MP-ID: mp-1048637, 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_Sr3CaCo2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.74360919
_cell_length_b   14.74360919
_cell_length_c   14.74360919
_cell_angle_alpha   164.73593159
_cell_angle_beta   164.73593159
_cell_angle_gamma   21.65146949
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CaCo2S2O5
_chemical_formula_sum   'Sr3 Ca1 Co2 S2 O5'
_cell_volume   222.09454552
_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  0.63078200  0.63078200  0.00000000  1.0
  Sr  Sr2  1  0.36921800  0.36921800  0.00000000  1.0
  Ca  Ca3  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co4  1  0.06544200  0.06544200  0.00000000  1.0
  Co  Co5  1  0.93455800  0.93455800  0.00000000  1.0
  S  S6  1  0.18492900  0.18492900  0.00000000  1.0
  S  S7  1  0.81507100  0.81507100  0.00000000  1.0
  O  O8  1  0.07483400  0.57483400  0.50000000  1.0
  O  O9  1  0.57533600  0.07533600  0.50000000  1.0
  O  O10  1  0.92466400  0.42466400  0.50000000  1.0
  O  O11  1  0.42516600  0.92516600  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.00000000  1.0

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