Sr6Ca2Co7CuO24
High-Entropy Materials HEAMP-ID: mp-1076741 · Space group: Cmm2 (#35)
Basic Information
Formula
Sr6Ca2Co7CuO24
MP-ID
mp-1076741
Elements
5
Sites
40
Density
5.3303
g/cm³
Volume
456.68
ų
Cell a
7.6961
Å
Cell b
7.6961
Å
Cell c
7.7102
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.01
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.48 | 7.7102 | 1.9 | (0,0,1) |
| 16.29 | 5.4425 | 1.1 | (1,-1,0) |
| 19.97 | 4.4464 | 1.4 | (1,-1,1) |
| 19.97 | 4.4458 | 1.4 | (1,1,1) |
| 25.88 | 3.4431 | 1.7 | (2,0,1) |
| 32.89 | 2.7235 | 100.0 | (2,0,2) |
| 32.91 | 2.7213 | 25.0 | (2,-2,0) |
| 32.92 | 2.7207 | 24.9 | (2,2,0) |
| 40.58 | 2.2232 | 6.9 | (2,-2,2) |
| 40.58 | 2.2229 | 7.0 | (2,2,2) |
| 47.15 | 1.9276 | 19.9 | (0,0,4) |
| 47.24 | 1.9240 | 39.6 | (4,0,0) |
| 58.70 | 1.5729 | 9.3 | (2,-2,4) |
| 58.70 | 1.5728 | 9.3 | (2,2,4) |
| 58.75 | 1.5716 | 18.5 | (4,-2,2) |
| 58.76 | 1.5713 | 18.5 | (4,2,2) |
| 68.96 | 1.3617 | 22.3 | (4,0,4) |
| 69.03 | 1.3606 | 5.6 | (4,-4,0) |
| 69.04 | 1.3604 | 5.6 | (4,4,0) |
| 78.47 | 1.2189 | 7.9 | (2,0,6) |
| 78.60 | 1.2171 | 7.9 | (6,0,2) |
| 78.62 | 1.2169 | 3.9 | (6,-2,0) |
| 78.63 | 1.2168 | 3.9 | (6,2,0) |
| 83.26 | 1.1605 | 1.2 | (6,-2,2) |
Energy Properties
Formation Energy/atom
-1.92461
eV/atom
Energy/atom
-6.59836
eV/atom
Energy above Hull
0.0708
eV/atom
Uncorrected Energy
-5.8995
eV/atom
Volume/atom
11.42
ų
c/a Ratio
1.0018
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
22.2872
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.048800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1381
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4621
J/mol·K
Ω Parameter
15.7932
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.797%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0303
smaller = more stable mixing
VEC
4.650
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.353
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7071
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076741
Reference Citation
The crystal structure and related material properties of Sr6Ca2Co7CuO24 were obtained from the Materials Project database (MP-ID: mp-1076741, 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_Sr6Ca2Co7CuO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69613610
_cell_length_b 7.69613610
_cell_length_c 7.71022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.01116017
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Co7CuO24
_chemical_formula_sum 'Sr6 Ca2 Co7 Cu1 O24'
_cell_volume 456.68026095
_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 0.24955800 0.75044200 0.75131200 1.0
Sr Sr1 1 0.75058000 0.75058000 0.75119300 1.0
Sr Sr2 1 0.75065700 0.75065700 0.24882400 1.0
Sr Sr3 1 0.24942000 0.24942000 0.75119300 1.0
Sr Sr4 1 0.75044200 0.24955800 0.75131200 1.0
Sr Sr5 1 0.24934300 0.24934300 0.24882400 1.0
Ca Ca6 1 0.24932900 0.75067100 0.24823400 1.0
Ca Ca7 1 0.75067100 0.24932900 0.24823400 1.0
Co Co8 1 0.50000000 0.00000000 0.00112500 1.0
Co Co9 1 0.00000000 0.00000000 0.49875500 1.0
Co Co10 1 0.50000000 0.00000000 0.49900100 1.0
Co Co11 1 0.00000000 0.50000000 0.00112500 1.0
Co Co12 1 0.50000000 0.50000000 0.00074400 1.0
Co Co13 1 0.00000000 0.50000000 0.49900100 1.0
Co Co14 1 0.50000000 0.50000000 0.49854600 1.0
Cu Cu15 1 0.00000000 0.00000000 0.00074700 1.0
O O16 1 0.00249500 0.74610600 0.00320100 1.0
O O17 1 0.49806500 0.74818500 0.00315700 1.0
O O18 1 0.00240400 0.74690800 0.49694200 1.0
O O19 1 0.49892100 0.74992900 0.49721700 1.0
O O20 1 0.99750500 0.25389400 0.00320100 1.0
O O21 1 0.50193500 0.25181500 0.00315700 1.0
O O22 1 0.99759600 0.25309200 0.49694200 1.0
O O23 1 0.50107900 0.25007100 0.49721700 1.0
O O24 1 0.00000000 0.00000000 0.74550800 1.0
O O25 1 0.50000000 0.00000000 0.74720600 1.0
O O26 1 0.00000000 0.00000000 0.25363000 1.0
O O27 1 0.50000000 0.00000000 0.25270000 1.0
O O28 1 0.00000000 0.50000000 0.74720600 1.0
O O29 1 0.50000000 0.50000000 0.75532800 1.0
O O30 1 0.00000000 0.50000000 0.25270000 1.0
O O31 1 0.50000000 0.50000000 0.24548700 1.0
O O32 1 0.25389400 0.99750500 0.00320100 1.0
O O33 1 0.74610600 0.00249500 0.00320100 1.0
O O34 1 0.25309200 0.99759600 0.49694200 1.0
O O35 1 0.74690800 0.00240400 0.49694200 1.0
O O36 1 0.25181500 0.50193500 0.00315700 1.0
O O37 1 0.74818500 0.49806500 0.00315700 1.0
O O38 1 0.25007100 0.50107900 0.49721700 1.0
O O39 1 0.74992900 0.49892100 0.49721700 1.0
