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Ba2CaY(Co4O7)2

High-Entropy Materials HEA

MP-ID: mp-698728 · Space group: P3m1 (#156)

Basic Information

Formula
Ba2CaY(Co4O7)2
MP-ID
mp-698728
Elements
5
Sites
26
Density
4.6647
g/cm³
Volume
391.26
ų
Cell a
6.7877
Å
Cell b
6.7877
Å
Cell c
9.8058
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.02 9.8058 3.6 (0,0,0,1)
15.07 5.8783 7.8 (1,0,-1,0)
17.59 5.0418 6.6 (1,0,-1,1)
18.09 4.9029 47.4 (0,0,0,2)
23.63 3.7652 85.6 (1,0,-1,2)
26.26 3.3939 74.1 (2,-1,-1,0)
27.28 3.2686 11.2 (0,0,0,3)
27.82 3.2072 14.2 (2,-1,-1,1)
30.41 2.9392 12.7 (2,0,-2,0)
31.31 2.8567 97.7 (1,0,-1,3)
31.78 2.8154 100.0 (2,0,-2,1)
32.07 2.7905 21.1 (1,1,-2,2)
32.07 2.7905 42.2 (2,-1,-1,2)
35.61 2.5209 7.4 (2,0,-2,2)
38.23 2.3543 3.8 (2,-1,-1,3)
39.84 2.2626 7.3 (1,0,-1,4)
41.31 2.1855 31.0 (2,0,-2,3)
41.68 2.1669 16.9 (3,-1,-2,1)
44.78 2.0237 45.9 (3,-1,-2,2)
45.65 1.9873 6.3 (2,-1,-1,4)
46.29 1.9612 3.3 (0,0,0,5)
46.34 1.9594 13.0 (3,0,-3,0)
47.31 1.9215 3.1 (3,0,-3,1)
47.31 1.9215 1.6 (3,-3,0,1)
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Energy Properties

Formation Energy/atom
-1.56515
eV/atom
Energy/atom
-6.89943
eV/atom
Energy above Hull
0.4136
eV/atom
Uncorrected Energy
-6.0255
eV/atom
Volume/atom
15.05
ų
c/a Ratio
1.4446

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
25.1091
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.064180
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1439
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5105
J/mol·K
Ω Parameter
3.2029
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.811%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9674
smaller = more stable mixing
VEC
5.269
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.264
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7108
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-698728
Reference Citation

The crystal structure and related material properties of Ba2CaY(Co4O7)2 were obtained from the Materials Project database (MP-ID: mp-698728, 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_Ba2CaY(Co4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78770168
_cell_length_b   6.78770168
_cell_length_c   9.80582500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaY(Co4O7)2
_chemical_formula_sum   'Ba2 Ca1 Y1 Co8 O14'
_cell_volume   391.25533960
_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
  Ba  Ba0  1  0.66666700  0.33333300  0.10664600  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.61308900  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.97042800  1.0
  Y  Y3  1  0.66666700  0.33333300  0.49150600  1.0
  Co  Co4  1  0.52171400  0.47828600  0.78443300  1.0
  Co  Co5  1  0.33333300  0.66666700  0.39266900  1.0
  Co  Co6  1  0.52171400  0.04342900  0.78443300  1.0
  Co  Co7  1  0.95657100  0.47828600  0.78443300  1.0
  Co  Co8  1  0.66747500  0.83373700  0.22302500  1.0
  Co  Co9  1  0.16626300  0.33252500  0.22302500  1.0
  Co  Co10  1  0.16626300  0.83373700  0.22302500  1.0
  Co  Co11  1  0.33333300  0.66666700  0.74548800  1.0
  O  O12  1  0.49790000  0.50210000  0.37107000  1.0
  O  O13  1  0.41260800  0.20630400  0.68176900  1.0
  O  O14  1  0.49790000  0.99579900  0.37107000  1.0
  O  O15  1  0.79369600  0.58739200  0.68176900  1.0
  O  O16  1  0.79369600  0.20630400  0.68176900  1.0
  O  O17  1  0.62914500  0.81457300  0.84386200  1.0
  O  O18  1  0.00420100  0.50210000  0.37107000  1.0
  O  O19  1  0.86891700  0.13108300  0.15335900  1.0
  O  O20  1  0.18542700  0.37085500  0.84386200  1.0
  O  O21  1  0.86891700  0.73783400  0.15335900  1.0
  O  O22  1  0.33333300  0.66666700  0.19050300  1.0
  O  O23  1  0.26216600  0.13108300  0.15335900  1.0
  O  O24  1  0.18542700  0.81457300  0.84386200  1.0
  O  O25  1  0.33333300  0.66666700  0.57291800  1.0
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