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Sr3Co3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757739 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Co3O8
MP-ID
mp-757739
Elements
3
Sites
28
Density
5.2926
g/cm³
Volume
356.20
ų
Cell a
5.6036
Å
Cell b
5.6036
Å
Cell c
11.9665
Å
α Angle
76.97
°
β Angle
76.97
°
γ Angle
89.84
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.26 5.4524 1.1 (1,0,0)
19.81 4.4812 1.9 (1,0,2)
22.47 3.9568 1.1 (1,-1,0)
31.94 2.8017 100.0 (2,0,1)
32.48 2.7564 53.2 (1,1,-2)
32.76 2.7337 94.9 (1,-1,3)
32.95 2.7184 53.0 (1,1,4)
39.86 2.2617 14.4 (2,0,-2)
40.25 2.2406 12.8 (2,0,4)
45.74 1.9838 35.0 (2,2,2)
45.87 1.9784 36.3 (2,-2,0)
48.13 1.8906 29.6 (0,0,6)
57.09 1.6133 20.0 (3,1,-1)
57.32 1.6073 19.7 (3,-1,-2)
57.62 1.5996 19.9 (3,-1,4)
57.69 1.5980 19.8 (3,1,5)
58.64 1.5744 17.3 (2,0,-5)
59.23 1.5601 16.1 (2,0,7)
66.78 1.4008 19.8 (4,0,2)
68.02 1.3782 9.4 (2,2,-4)
68.67 1.3669 18.0 (2,-2,6)
69.11 1.3592 8.1 (2,2,8)
75.85 1.2543 7.2 (4,2,3)
75.88 1.2538 4.7 (3,3,0)
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Energy Properties

Formation Energy/atom
-2.04457
eV/atom
Energy/atom
-6.76323
eV/atom
Energy above Hull
0.0702
eV/atom
Uncorrected Energy
-6.0197
eV/atom
Volume/atom
12.72
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
17.9957
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.050520
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9800
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1475
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.223%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0473
smaller = more stable mixing
VEC
4.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8920
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.467
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-757739
Reference Citation

The crystal structure and related material properties of Sr3Co3O8 were obtained from the Materials Project database (MP-ID: mp-757739, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sr3Co3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60363867
_cell_length_b   5.60363867
_cell_length_c   11.96652028
_cell_angle_alpha   76.96993668
_cell_angle_beta   76.96993668
_cell_angle_gamma   89.83917612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Co3O8
_chemical_formula_sum   'Sr6 Co6 O16'
_cell_volume   356.20006648
_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  0.50000000  0.00000000  0.00000000  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.00000000  1.0
  Sr  Sr2  1  0.82850300  0.34194800  0.32825500  1.0
  Sr  Sr3  1  0.65805200  0.17149700  0.67174500  1.0
  Sr  Sr4  1  0.17149700  0.65805200  0.67174500  1.0
  Sr  Sr5  1  0.34194800  0.82850300  0.32825500  1.0
  Co  Co6  1  0.58719400  0.58719400  0.83740800  1.0
  Co  Co7  1  0.41280600  0.41280600  0.16259200  1.0
  Co  Co8  1  0.26341800  0.26341800  0.49558900  1.0
  Co  Co9  1  0.08615400  0.08615400  0.82113000  1.0
  Co  Co10  1  0.91384600  0.91384600  0.17887000  1.0
  Co  Co11  1  0.73658200  0.73658200  0.50441100  1.0
  O  O12  1  0.50000000  0.50000000  0.00000000  1.0
  O  O13  1  0.00000000  0.50000000  0.50000000  1.0
  O  O14  1  0.14364000  0.69181500  0.15702800  1.0
  O  O15  1  0.16649500  0.16649500  0.14544500  1.0
  O  O16  1  0.66406500  0.66406500  0.17657300  1.0
  O  O17  1  0.50000000  0.50000000  0.50000000  1.0
  O  O18  1  0.30818500  0.85636000  0.84297200  1.0
  O  O19  1  0.69181500  0.14364000  0.15702800  1.0
  O  O20  1  0.50000000  0.00000000  0.50000000  1.0
  O  O21  1  0.30250200  0.30250200  0.33479300  1.0
  O  O22  1  0.88003600  0.88003600  0.35083700  1.0
  O  O23  1  0.11996400  0.11996400  0.64916300  1.0
  O  O24  1  0.69749800  0.69749800  0.66520700  1.0
  O  O25  1  0.83350500  0.83350500  0.85455500  1.0
  O  O26  1  0.33593500  0.33593500  0.82342700  1.0
  O  O27  1  0.85636000  0.30818500  0.84297200  1.0
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