Sr4MgCo2(SO3)2
High-Entropy Materials HEAMP-ID: mp-1048717 · Space group: P-4m2 (#115)
Basic Information
Formula
Sr4MgCo2(SO3)2
MP-ID
mp-1048717
Elements
5
Sites
15
Density
4.4119
g/cm³
Volume
245.69
ų
Cell a
3.8823
Å
Cell b
3.8823
Å
Cell c
16.3014
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4m2
Point Group
-42m
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 |
|---|---|---|---|
| 5.42 | 16.3014 | 67.0 | (0,0,1) |
| 10.85 | 8.1507 | 21.7 | (0,0,2) |
| 21.81 | 4.0754 | 1.7 | (0,0,4) |
| 23.56 | 3.7766 | 7.8 | (1,0,1) |
| 27.36 | 3.2603 | 2.5 | (0,0,5) |
| 28.25 | 3.1589 | 1.6 | (1,0,3) |
| 31.84 | 2.8110 | 100.0 | (1,0,4) |
| 32.62 | 2.7452 | 51.7 | (1,1,0) |
| 33.09 | 2.7071 | 6.1 | (1,1,1) |
| 34.47 | 2.6016 | 1.2 | (1,1,2) |
| 36.68 | 2.4502 | 5.8 | (1,1,3) |
| 38.66 | 2.3288 | 2.3 | (0,0,7) |
| 39.58 | 2.2768 | 8.9 | (1,1,4) |
| 40.53 | 2.2260 | 19.9 | (1,0,6) |
| 43.08 | 2.0999 | 8.3 | (1,1,5) |
| 44.46 | 2.0377 | 7.5 | (0,0,8) |
| 46.80 | 1.9411 | 33.8 | (2,0,0) |
| 47.06 | 1.9311 | 1.4 | (1,1,6) |
| 47.15 | 1.9275 | 1.6 | (2,0,1) |
| 48.19 | 1.8883 | 1.9 | (2,0,2) |
| 50.59 | 1.8043 | 4.2 | (1,0,8) |
| 53.04 | 1.7264 | 2.1 | (2,1,1) |
| 55.06 | 1.6679 | 1.9 | (2,0,5) |
| 56.03 | 1.6414 | 2.9 | (1,0,9) |
Energy Properties
Formation Energy/atom
-2.20843
eV/atom
Energy/atom
-6.25040
eV/atom
Energy above Hull
0.2239
eV/atom
Uncorrected Energy
-5.6901
eV/atom
Volume/atom
16.38
ų
c/a Ratio
4.1989
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.7218
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.031430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4368
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.9458
J/mol·K
Ω Parameter
2.3944
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.464%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0512
smaller = more stable mixing
VEC
4.267
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8928
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048717
Reference Citation
The crystal structure and related material properties of Sr4MgCo2(SO3)2 were obtained from the Materials Project database (MP-ID: mp-1048717, 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_Sr4MgCo2(SO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88225800
_cell_length_b 3.88225800
_cell_length_c 16.30138400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MgCo2(SO3)2
_chemical_formula_sum 'Sr4 Mg1 Co2 S2 O6'
_cell_volume 245.69327256
_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 0.00000000 0.50000000 0.19156500 1.0
Sr Sr1 1 0.50000000 0.00000000 0.80843500 1.0
Sr Sr2 1 0.00000000 0.50000000 0.41495500 1.0
Sr Sr3 1 0.50000000 0.00000000 0.58504500 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.00000000 0.31295900 1.0
Co Co6 1 0.00000000 0.50000000 0.68704100 1.0
S S7 1 0.50000000 0.00000000 0.09571000 1.0
S S8 1 0.00000000 0.50000000 0.90429000 1.0
O O9 1 0.00000000 0.00000000 0.29334400 1.0
O O10 1 0.50000000 0.50000000 0.29294600 1.0
O O11 1 0.50000000 0.50000000 0.70705400 1.0
O O12 1 0.00000000 0.00000000 0.70665600 1.0
O O13 1 0.50000000 0.00000000 0.43199600 1.0
O O14 1 0.00000000 0.50000000 0.56800400 1.0
