Sr2CoCuSO3
High-Entropy Materials HEAMP-ID: mp-1048567 · Space group: P4mm (#99)
Basic Information
Formula
Sr2CoCuSO3
MP-ID
mp-1048567
Elements
5
Sites
16
Density
5.1557
g/cm³
Volume
243.35
ų
Cell a
3.8981
Å
Cell b
3.8981
Å
Cell c
16.0151
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.52 | 16.0151 | 1.1 | (0,0,1) |
| 16.61 | 5.3384 | 12.3 | (0,0,3) |
| 23.49 | 3.7875 | 8.2 | (1,0,1) |
| 27.85 | 3.2030 | 10.1 | (0,0,5) |
| 28.35 | 3.1481 | 1.4 | (1,0,3) |
| 32.05 | 2.7930 | 100.0 | (1,0,4) |
| 32.48 | 2.7564 | 31.0 | (1,1,0) |
| 32.97 | 2.7164 | 22.9 | (1,1,1) |
| 34.41 | 2.6063 | 10.5 | (1,1,2) |
| 36.69 | 2.4492 | 16.5 | (1,1,3) |
| 39.38 | 2.2879 | 4.9 | (0,0,7) |
| 39.70 | 2.2704 | 24.1 | (1,1,4) |
| 40.98 | 2.2024 | 18.9 | (1,0,6) |
| 43.31 | 2.0893 | 1.9 | (1,1,5) |
| 45.30 | 2.0019 | 3.5 | (0,0,8) |
| 46.60 | 1.9491 | 47.4 | (2,0,0) |
| 47.41 | 1.9175 | 5.9 | (1,1,6) |
| 49.80 | 1.8308 | 2.3 | (2,0,3) |
| 51.31 | 1.7808 | 4.5 | (1,0,8) |
| 51.94 | 1.7605 | 1.8 | (1,1,7) |
| 52.83 | 1.7331 | 2.3 | (2,1,1) |
| 55.16 | 1.6650 | 6.7 | (2,0,5) |
| 56.84 | 1.6198 | 22.6 | (1,1,8) |
| 56.88 | 1.6188 | 2.2 | (1,0,9) |
Energy Properties
Formation Energy/atom
-1.96154
eV/atom
Energy/atom
-6.16138
eV/atom
Energy above Hull
0.1151
eV/atom
Uncorrected Energy
-5.6361
eV/atom
Volume/atom
15.21
ų
c/a Ratio
4.1084
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2404
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.025640
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.375
Element Family
Metalloid-Nonmetal
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4942
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.4226
J/mol·K
Ω Parameter
63.7830
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.722%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9972
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.141
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9284
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048567
Reference Citation
The crystal structure and related material properties of Sr2CoCuSO3 were obtained from the Materials Project database (MP-ID: mp-1048567, 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_Sr2CoCuSO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89810400
_cell_length_b 3.89810400
_cell_length_c 16.01504500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoCuSO3
_chemical_formula_sum 'Sr4 Co2 Cu2 S2 O6'
_cell_volume 243.35204872
_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 0.50000000 0.19048100 1.0
Sr Sr1 1 0.00000000 0.00000000 0.80927900 1.0
Sr Sr2 1 0.50000000 0.50000000 0.41390300 1.0
Sr Sr3 1 0.00000000 0.00000000 0.58974000 1.0
Co Co4 1 0.00000000 0.00000000 0.31600200 1.0
Co Co5 1 0.50000000 0.50000000 0.69136800 1.0
Cu Cu6 1 0.50000000 0.00000000 0.99983600 1.0
Cu Cu7 1 0.00000000 0.50000000 0.99983600 1.0
S S8 1 0.00000000 0.00000000 0.08720100 1.0
S S9 1 0.50000000 0.50000000 0.91333200 1.0
O O10 1 0.50000000 0.00000000 0.28844600 1.0
O O11 1 0.00000000 0.50000000 0.28844600 1.0
O O12 1 0.00000000 0.50000000 0.71098800 1.0
O O13 1 0.50000000 0.00000000 0.71098800 1.0
O O14 1 0.00000000 0.00000000 0.42847700 1.0
O O15 1 0.50000000 0.50000000 0.56193300 1.0
