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BaEu2CoO5

High-Entropy Materials HEA

MP-ID: mp-541429 · Space group: Immm (#71)

Basic Information

Formula
BaEu2CoO5
MP-ID
mp-541429
Elements
4
Sites
9
Density
7.2587
g/cm³
Volume
132.73
ų
Cell a
6.8660
Å
Cell b
6.8660
Å
Cell c
6.8660
Å
α Angle
148.11
°
β Angle
128.40
°
γ Angle
61.95
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.05 5.8868 2.6 (1,1,-1)
16.64 5.3292 1.6 (1,0,0)
24.78 3.5926 7.5 (0,1,0)
27.18 3.2805 30.4 (2,1,-1)
27.97 3.1901 5.6 (0,0,1)
29.90 2.9883 31.1 (1,-1,1)
30.37 2.9434 12.4 (2,2,-2)
31.91 2.8048 100.0 (1,1,0)
32.93 2.7197 1.4 (1,2,-1)
39.21 2.2974 12.9 (1,0,1)
41.21 2.1908 7.8 (3,2,-2)
43.14 2.0970 18.7 (3,1,-1)
45.07 2.0114 7.4 (2,1,0)
45.40 1.9975 15.8 (2,3,-2)
46.27 1.9623 3.2 (3,3,-3)
48.25 1.8862 13.4 (1,-1,-1)
51.44 1.7764 5.0 (3,0,0)
51.90 1.7616 1.3 (1,-1,2)
54.36 1.6877 22.3 (2,0,1)
54.94 1.6714 2.8 (3,3,-2)
55.32 1.6607 14.8 (3,2,-1)
56.07 1.6403 2.0 (4,2,-2)
56.26 1.6352 8.3 (1,2,0)
56.87 1.6191 5.9 (4,3,-3)
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Energy Properties

Formation Energy/atom
-2.69777
eV/atom
Energy/atom
-8.73870
eV/atom
Energy above Hull
0.1384
eV/atom
Uncorrected Energy
-8.1750
eV/atom
Volume/atom
14.75
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
14.9988
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.113010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.534%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0941
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-541429
Reference Citation

The crystal structure and related material properties of BaEu2CoO5 were obtained from the Materials Project database (MP-ID: mp-541429, 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_BaEu2CoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86601741
_cell_length_b   6.86601741
_cell_length_c   6.86601741
_cell_angle_alpha   148.10929579
_cell_angle_beta   128.40074715
_cell_angle_gamma   61.95171975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaEu2CoO5
_chemical_formula_sum   'Ba1 Eu2 Co1 O5'
_cell_volume   132.72573564
_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  0.00000000  0.00000000  0.00000000  1.0
  Eu  Eu1  1  0.70654400  0.20654400  0.50000000  1.0
  Eu  Eu2  1  0.29345600  0.79345600  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.11891200  0.35927500  0.75963700  1.0
  O  O5  1  0.88108800  0.64072500  0.24036300  1.0
  O  O6  1  0.40036300  0.64072500  0.75963700  1.0
  O  O7  1  0.59963700  0.35927500  0.24036300  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0
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