Sr2CoSO3

High-Entropy Materials HEA

MP-ID: mp-1046632 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Sr2CoSO3

MP-ID

mp-1046632

Elements

Sites

Density

4.4766

g/cm³

Volume

233.12

Å³

Cell a

4.0300

Cell b

4.0300

Cell c

14.3539

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
6.16	14.3539	57.3	(0,0,1)
12.33	7.1770	53.9	(0,0,2)
18.54	4.7846	1.4	(0,0,3)
22.92	3.8800	7.5	(1,0,1)
24.81	3.5885	14.4	(0,0,4)
28.97	3.0823	28.1	(1,0,3)
31.39	2.8497	100.0	(1,1,0)
32.02	2.7951	2.2	(1,1,1)
33.44	2.6800	81.6	(1,0,4)
33.84	2.6485	1.4	(1,1,2)
36.71	2.4483	8.6	(1,1,3)
38.50	2.3382	9.4	(1,0,5)
40.42	2.2316	29.5	(1,1,4)
44.02	2.0572	22.0	(1,0,6)
44.17	2.0506	12.6	(0,0,7)
44.81	2.0224	8.0	(1,1,5)
44.99	2.0150	55.6	(2,0,0)
45.45	1.9955	1.9	(2,0,1)
46.83	1.9400	6.5	(2,0,2)
51.08	1.7882	2.4	(2,1,1)
52.05	1.7570	7.5	(2,0,4)
54.40	1.6866	10.3	(2,1,3)
55.18	1.6644	12.8	(1,1,7)
56.11	1.6391	7.6	(1,0,8)

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Energy Properties

Formation Energy/atom

-2.05220

eV/atom

Energy/atom

-6.26642

eV/atom

Energy above Hull

0.3210

eV/atom

Uncorrected Energy

-5.6661

eV/atom

Volume/atom

16.65

Å³

c/a Ratio

3.5618

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025750

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

5.9742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0522

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachohp aaaduvox aaaefkey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046632

Reference Citation

The crystal structure and related material properties of Sr2CoSO3 were obtained from the Materials Project database (MP-ID: mp-1046632, 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_Sr2CoSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03002300
_cell_length_b   4.03002300
_cell_length_c   14.35390600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CoSO3
_chemical_formula_sum   'Sr4 Co2 S2 O6'
_cell_volume   233.12301289
_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  0.50000000  0.00000000  0.16601700  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.83398300  1.0
  Sr  Sr2  1  0.50000000  0.00000000  0.40358500  1.0
  Sr  Sr3  1  0.00000000  0.50000000  0.59641500  1.0
  Co  Co4  1  0.00000000  0.50000000  0.29297100  1.0
  Co  Co5  1  0.50000000  0.00000000  0.70702900  1.0
  S  S6  1  0.00000000  0.50000000  0.11948900  1.0
  S  S7  1  0.50000000  0.00000000  0.88051100  1.0
  O  O8  1  0.50000000  0.50000000  0.28699500  1.0
  O  O9  1  0.00000000  0.00000000  0.28699500  1.0
  O  O10  1  0.00000000  0.00000000  0.71300500  1.0
  O  O11  1  0.50000000  0.50000000  0.71300500  1.0
  O  O12  1  0.00000000  0.50000000  0.42320100  1.0
  O  O13  1  0.50000000  0.00000000  0.57679900  1.0

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