Sr3CaCo3CuO12

High-Entropy Materials HEA

MP-ID: mp-1076688 · Space group: Pma2 (#28)

Materials Project API

Basic Information

Formula

Sr3CaCo3CuO12

MP-ID

mp-1076688

Elements

Sites

Density

5.2997

g/cm³

Volume

460.76

Å³

Cell a

7.7058

Cell b

7.7104

Cell c

7.7550

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pma2

Point Group

mm2

Crystal System

Orthorhombic

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
11.48	7.7058	3.4	(1,0,0)
16.21	5.4678	3.9	(0,1,1)
19.91	4.4593	5.5	(1,1,1)
25.72	3.4637	1.7	(1,0,2)
25.84	3.4478	1.7	(1,2,0)
28.34	3.1495	2.7	(2,1,1)
32.76	2.7339	100.0	(0,2,2)
32.77	2.7331	99.9	(2,0,2)
32.86	2.7252	99.1	(2,2,0)
34.82	2.5765	1.6	(1,2,2)
38.55	2.3356	1.1	(1,1,3)
38.71	2.3259	1.1	(1,3,1)
38.73	2.3249	1.1	(3,1,1)
40.46	2.2296	26.5	(2,2,2)
46.86	1.9388	40.1	(0,0,4)
47.15	1.9276	39.2	(0,4,0)
47.18	1.9265	39.1	(4,0,0)
58.42	1.5798	37.3	(2,2,4)
58.60	1.5752	36.9	(2,4,2)
58.62	1.5748	36.9	(4,2,2)
68.66	1.3669	22.3	(0,4,4)
68.69	1.3665	22.3	(4,0,4)
68.91	1.3626	22.0	(4,4,0)
77.97	1.2255	8.0	(0,2,6)

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Energy Properties

Formation Energy/atom

-1.89777

eV/atom

Energy/atom

-6.49567

eV/atom

Energy above Hull

0.0759

eV/atom

Uncorrected Energy

-5.8378

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.2137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043870

μB/Å³

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

1.1752

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7707

J/mol·K

Ω Parameter

19.3342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0300

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7302

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzltd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076688

Reference Citation

The crystal structure and related material properties of Sr3CaCo3CuO12 were obtained from the Materials Project database (MP-ID: mp-1076688, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sr3CaCo3CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.70581000
_cell_length_b   7.71041500
_cell_length_c   7.75498200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3CaCo3CuO12
_chemical_formula_sum   'Sr6 Ca2 Co6 Cu2 O24'
_cell_volume   460.76220133
_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  0.75077000  0.75038900  0.25000000  1.0
  Sr  Sr1  1  0.75054900  0.75058700  0.75000000  1.0
  Sr  Sr2  1  0.24940100  0.75079800  0.75000000  1.0
  Sr  Sr3  1  0.75054900  0.24941300  0.25000000  1.0
  Sr  Sr4  1  0.75077000  0.24961100  0.75000000  1.0
  Sr  Sr5  1  0.24940100  0.24920200  0.25000000  1.0
  Ca  Ca6  1  0.24833200  0.75094900  0.25000000  1.0
  Ca  Ca7  1  0.24833200  0.24905100  0.75000000  1.0
  Co  Co8  1  0.49817400  0.00000000  0.00000000  1.0
  Co  Co9  1  0.49817400  0.00000000  0.50000000  1.0
  Co  Co10  1  0.00144400  0.50000000  0.00000000  1.0
  Co  Co11  1  0.00144400  0.50000000  0.50000000  1.0
  Co  Co12  1  0.49833300  0.50000000  0.00000000  1.0
  Co  Co13  1  0.49833300  0.50000000  0.50000000  1.0
  Cu  Cu14  1  0.99992900  0.00000000  0.00000000  1.0
  Cu  Cu15  1  0.99992900  0.00000000  0.50000000  1.0
  O  O16  1  0.00388500  0.74321300  0.00287900  1.0
  O  O17  1  0.00388500  0.74321300  0.49712100  1.0
  O  O18  1  0.49609200  0.74708700  0.00197300  1.0
  O  O19  1  0.49609200  0.74708700  0.49802700  1.0
  O  O20  1  0.00388500  0.25678700  0.99712100  1.0
  O  O21  1  0.00388500  0.25678700  0.50287900  1.0
  O  O22  1  0.49609200  0.25291300  0.99802700  1.0
  O  O23  1  0.49609200  0.25291300  0.50197300  1.0
  O  O24  1  0.74237200  0.00000000  0.00000000  1.0
  O  O25  1  0.74237200  0.00000000  0.50000000  1.0
  O  O26  1  0.25671400  0.00000000  0.00000000  1.0
  O  O27  1  0.25671400  0.00000000  0.50000000  1.0
  O  O28  1  0.74812500  0.50000000  0.00000000  1.0
  O  O29  1  0.74812500  0.50000000  0.50000000  1.0
  O  O30  1  0.25232300  0.50000000  0.00000000  1.0
  O  O31  1  0.25232300  0.50000000  0.50000000  1.0
  O  O32  1  0.00606700  0.99575600  0.25000000  1.0
  O  O33  1  0.00606700  0.00424400  0.75000000  1.0
  O  O34  1  0.49607700  0.99675700  0.25000000  1.0
  O  O35  1  0.49607700  0.00324300  0.75000000  1.0
  O  O36  1  0.00456900  0.50188700  0.25000000  1.0
  O  O37  1  0.00456900  0.49811300  0.75000000  1.0
  O  O38  1  0.49686600  0.50082000  0.25000000  1.0
  O  O39  1  0.49686600  0.49918000  0.75000000  1.0

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