SrCa(CoO3)2

High-Entropy Materials HEA

MP-ID: mp-1075928 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrCa(CoO3)2

MP-ID

mp-1075928

Elements

Sites

Density

5.0502

g/cm³

Volume

449.23

Å³

Cell a

7.6594

Cell b

7.6594

Cell c

7.6575

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Tetragonal P

Stability

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
11.56	7.6575	2.6	(0,0,1)
16.37	5.4153	5.2	(1,0,1)
20.08	4.4218	3.5	(1,1,1)
23.23	3.8297	2.3	(2,0,0)
23.23	3.8287	1.2	(0,0,2)
26.01	3.4252	2.0	(2,0,1)
28.55	3.1268	3.3	(2,1,1)
33.08	2.7080	50.0	(2,2,0)
33.08	2.7077	100.0	(2,0,2)
39.00	2.3093	1.4	(3,1,1)
40.81	2.2109	11.7	(2,2,2)
47.48	1.9148	42.4	(4,0,0)
47.49	1.9144	21.2	(0,0,4)
59.09	1.5634	36.5	(4,2,2)
59.10	1.5632	18.2	(2,2,4)
69.41	1.3540	11.7	(4,4,0)
69.42	1.3538	23.4	(4,0,4)
79.07	1.2111	7.7	(6,2,0)
79.08	1.2110	7.7	(6,0,2)
79.09	1.2108	7.7	(2,0,6)
83.77	1.1547	1.8	(6,2,2)
88.44	1.1054	11.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.93060

eV/atom

Energy/atom

-6.69587

eV/atom

Energy above Hull

0.0969

eV/atom

Uncorrected Energy

-5.9561

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

0.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.5623

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054680

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

6.1526

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0267

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.887

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacjfue aaadrvfx aaadzpwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075928

Reference Citation

The crystal structure and related material properties of SrCa(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-1075928, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_SrCa(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65934900
_cell_length_b   7.65934900
_cell_length_c   7.65747900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa(CoO3)2
_chemical_formula_sum   'Sr4 Ca4 Co8 O24'
_cell_volume   449.23080757
_cell_formula_units_Z   4
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  0.50000000  1.0
  Sr  Sr1  1  0.00000000  0.00000000  0.50000000  1.0
  Sr  Sr2  1  0.00000000  0.50000000  0.50000000  1.0
  Sr  Sr3  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca4  1  0.50000000  0.00000000  0.00000000  1.0
  Ca  Ca5  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca6  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca7  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co8  1  0.74998800  0.25001200  0.75071400  1.0
  Co  Co9  1  0.25001200  0.25001200  0.75071400  1.0
  Co  Co10  1  0.74998800  0.25001200  0.24928600  1.0
  Co  Co11  1  0.25001200  0.25001200  0.24928600  1.0
  Co  Co12  1  0.74998800  0.74998800  0.75071400  1.0
  Co  Co13  1  0.25001200  0.74998800  0.75071400  1.0
  Co  Co14  1  0.74998800  0.74998800  0.24928600  1.0
  Co  Co15  1  0.25001200  0.74998800  0.24928600  1.0
  O  O16  1  0.74998900  0.00000000  0.75279500  1.0
  O  O17  1  0.25001100  0.00000000  0.75279500  1.0
  O  O18  1  0.74998900  0.00000000  0.24720500  1.0
  O  O19  1  0.25001100  0.00000000  0.24720500  1.0
  O  O20  1  0.74997200  0.50000000  0.75009500  1.0
  O  O21  1  0.25002800  0.50000000  0.75009500  1.0
  O  O22  1  0.74997200  0.50000000  0.24990500  1.0
  O  O23  1  0.25002800  0.50000000  0.24990500  1.0
  O  O24  1  0.74863000  0.25137000  0.50000000  1.0
  O  O25  1  0.25137000  0.25137000  0.50000000  1.0
  O  O26  1  0.75132800  0.24867200  0.00000000  1.0
  O  O27  1  0.24867200  0.24867200  0.00000000  1.0
  O  O28  1  0.74863000  0.74863000  0.50000000  1.0
  O  O29  1  0.25137000  0.74863000  0.50000000  1.0
  O  O30  1  0.75132800  0.75132800  0.00000000  1.0
  O  O31  1  0.24867200  0.75132800  0.00000000  1.0
  O  O32  1  0.50000000  0.25002800  0.75009500  1.0
  O  O33  1  0.00000000  0.25001100  0.75279500  1.0
  O  O34  1  0.50000000  0.25002800  0.24990500  1.0
  O  O35  1  0.00000000  0.25001100  0.24720500  1.0
  O  O36  1  0.50000000  0.74997200  0.75009500  1.0
  O  O37  1  0.00000000  0.74998900  0.75279500  1.0
  O  O38  1  0.50000000  0.74997200  0.24990500  1.0
  O  O39  1  0.00000000  0.74998900  0.24720500  1.0

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