Sr3(CoO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758193 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sr3(CoO3)2

MP-ID

mp-758193

Elements

Sites

Density

5.2250

g/cm³

Volume

454.52

Å³

Cell a

11.8645

Cell b

11.8645

Cell c

11.8645

α Angle

161.12

β Angle

122.36

γ Angle

61.22

Space Group

Immm

Point Group

mmm

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
8.66	10.2114	4.8	(1,1,-1)
17.37	5.1057	4.1	(2,2,-2)
17.78	4.9898	1.2	(2,0,0)
23.12	3.8467	1.6	(3,2,-2)
23.27	3.8227	3.0	(0,1,0)
26.18	3.4038	5.9	(3,3,-3)
26.38	3.3784	1.3	(1,2,-1)
31.76	2.8175	73.3	(2,3,-2)
32.11	2.7871	81.2	(4,1,-1)
32.89	2.7234	100.0	(1,-1,2)
34.07	2.6314	1.0	(2,0,1)
35.15	2.5528	2.4	(4,4,-4)
36.00	2.4949	1.1	(4,0,0)
38.57	2.3343	5.8	(3,4,-3)
38.87	2.3170	5.7	(5,2,-2)
39.35	2.2898	1.5	(2,-1,2)
41.80	2.1612	1.4	(4,3,-2)
42.51	2.1265	26.0	(4,2,-1)
44.36	2.0423	20.8	(5,5,-5)
46.32	1.9603	2.6	(4,5,-4)
46.58	1.9500	3.8	(6,3,-3)
46.68	1.9457	29.9	(1,-1,-1)
47.71	1.9064	25.5	(3,-3,3)
48.90	1.8625	2.3	(5,3,-2)

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Energy Properties

Formation Energy/atom

-2.25781

eV/atom

Energy/atom

-6.71525

eV/atom

Energy above Hull

0.0582

eV/atom

Uncorrected Energy

-6.0427

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.649%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0984

smaller = more stable mixing

VEC

4.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (3)

aaabxdlk aaadrxme aaaefnmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758193

Reference Citation

The crystal structure and related material properties of Sr3(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-758193, 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_Sr3(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.86447515
_cell_length_b   11.86447515
_cell_length_c   11.86447515
_cell_angle_alpha   161.12218427
_cell_angle_beta   122.36350944
_cell_angle_gamma   61.21660724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3(CoO3)2
_chemical_formula_sum   'Sr9 Co6 O18'
_cell_volume   454.51769272
_cell_formula_units_Z   3
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  0.31624500  0.50000000  0.81624500  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.50000000  1.0
  Sr  Sr2  1  0.68375500  0.50000000  0.18375500  1.0
  Sr  Sr3  1  0.15158500  0.31989300  0.83169200  1.0
  Sr  Sr4  1  0.81055700  0.31055700  0.50000000  1.0
  Sr  Sr5  1  0.48820100  0.31989300  0.16830800  1.0
  Sr  Sr6  1  0.84841500  0.68010700  0.16830800  1.0
  Sr  Sr7  1  0.18944300  0.68944300  0.50000000  1.0
  Sr  Sr8  1  0.51179900  0.68010700  0.83169200  1.0
  Co  Co9  1  0.59790000  0.09790000  0.50000000  1.0
  Co  Co10  1  0.26345400  0.09695200  0.16650200  1.0
  Co  Co11  1  0.93045000  0.09695200  0.83349800  1.0
  Co  Co12  1  0.06955000  0.90304800  0.16650200  1.0
  Co  Co13  1  0.40210000  0.90210000  0.50000000  1.0
  Co  Co14  1  0.73654600  0.90304800  0.83349800  1.0
  O  O15  1  0.74259500  0.08620500  0.65639000  1.0
  O  O16  1  0.85442600  0.00000000  0.85442600  1.0
  O  O17  1  0.14557400  0.00000000  0.14557400  1.0
  O  O18  1  0.03165700  0.19288100  0.83877600  1.0
  O  O19  1  0.41709800  0.41709800  0.00000000  1.0
  O  O20  1  0.75356000  0.40308500  0.35047500  1.0
  O  O21  1  0.35410400  0.19288100  0.16122400  1.0
  O  O22  1  0.42981500  0.08620500  0.34361000  1.0
  O  O23  1  0.69420600  0.19420600  0.50000000  1.0
  O  O24  1  0.05261000  0.40308500  0.64952500  1.0
  O  O25  1  0.64589600  0.80711900  0.83877600  1.0
  O  O26  1  0.57018500  0.91379500  0.65639000  1.0
  O  O27  1  0.30579400  0.80579400  0.50000000  1.0
  O  O28  1  0.24644000  0.59691500  0.64952500  1.0
  O  O29  1  0.58290200  0.58290200  0.00000000  1.0
  O  O30  1  0.94739000  0.59691500  0.35047500  1.0
  O  O31  1  0.25740500  0.91379500  0.34361000  1.0
  O  O32  1  0.96834300  0.80711900  0.16122400  1.0

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