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Ba5Eu8Zn4O21

High-Entropy Materials HEA

MP-ID: mp-581206 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula
Ba5Eu8Zn4O21
MP-ID
mp-581206
Elements
4
Sites
38
Density
7.0833
g/cm³
Volume
586.07
ų
Cell a
10.4359
Å
Cell b
10.4359
Å
Cell c
10.4359
Å
α Angle
94.49
°
β Angle
94.49
°
γ Angle
147.51
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
8.83 10.0193 6.2 (0,0,1)
12.49 7.0847 1.5 (1,-1,1)
16.42 5.3979 2.4 (1,0,0)
20.69 4.2936 3.8 (1,0,1)
24.24 3.6719 1.9 (2,-1,1)
26.69 3.3398 7.5 (0,0,3)
27.36 3.2601 38.9 (1,0,2)
28.16 3.1684 12.5 (1,-1,3)
30.18 2.9616 100.0 (2,-1,2)
30.63 2.9191 38.7 (1,1,-1)
32.21 2.7789 6.6 (2,-2,3)
35.20 2.5494 28.6 (1,0,3)
36.99 2.4300 15.6 (1,-1,4)
37.49 2.3988 4.6 (2,-1,3)
40.25 2.2404 5.4 (2,-2,4)
41.07 2.1979 9.6 (1,1,2)
41.75 2.1636 2.9 (3,-2,3)
42.09 2.1468 15.6 (2,0,2)
43.75 2.0692 3.3 (1,0,4)
45.04 2.0127 18.0 (3,-1,2)
45.25 2.0039 8.4 (0,0,5)
45.68 1.9863 3.6 (2,-1,4)
46.20 1.9650 10.2 (1,-1,5)
47.54 1.9125 1.6 (4,-3,3)
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Energy Properties

Formation Energy/atom
-2.79287
eV/atom
Energy/atom
-8.07829
eV/atom
Energy above Hull
0.1675
eV/atom
Uncorrected Energy
-7.6986
eV/atom
Volume/atom
15.42
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
48.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.081900
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.553
Element Family
Metalloid-Nonmetal
Solute Fraction
0.447
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6410
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.627%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1217
smaller = more stable mixing
VEC
5.211
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8365
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacyknf aaadujux

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-581206
Reference Citation

The crystal structure and related material properties of Ba5Eu8Zn4O21 were obtained from the Materials Project database (MP-ID: mp-581206, 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_Ba5Eu8Zn4O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.43586709
_cell_length_b   10.43586709
_cell_length_c   10.43586709
_cell_angle_alpha   94.48736925
_cell_angle_beta   94.48736925
_cell_angle_gamma   147.51385511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Eu8Zn4O21
_chemical_formula_sum   'Ba5 Eu8 Zn4 O21'
_cell_volume   586.06574521
_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  0.46811300  0.86175200  0.32986500  1.0
  Ba  Ba1  1  0.86175200  0.53188700  0.39363900  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba3  1  0.13824800  0.46811300  0.60636100  1.0
  Ba  Ba4  1  0.53188700  0.13824800  0.67013500  1.0
  Eu  Eu5  1  0.41022000  0.35828700  0.76850700  1.0
  Eu  Eu6  1  0.25037700  0.16571100  0.41608800  1.0
  Eu  Eu7  1  0.64171300  0.41022000  0.05193300  1.0
  Eu  Eu8  1  0.58978000  0.64171300  0.23149300  1.0
  Eu  Eu9  1  0.35828700  0.58978000  0.94806700  1.0
  Eu  Eu10  1  0.16571100  0.74962300  0.91533400  1.0
  Eu  Eu11  1  0.74962300  0.83428900  0.58391200  1.0
  Eu  Eu12  1  0.83428900  0.25037700  0.08466600  1.0
  Zn  Zn13  1  0.25271000  0.95786600  0.21057600  1.0
  Zn  Zn14  1  0.04213400  0.25271000  0.29484400  1.0
  Zn  Zn15  1  0.95786600  0.74729000  0.70515600  1.0
  Zn  Zn16  1  0.74729000  0.04213400  0.78942400  1.0
  O  O17  1  0.61035500  0.49566500  0.59290700  1.0
  O  O18  1  0.57516200  0.71039200  0.77599100  1.0
  O  O19  1  0.79917100  0.57516200  0.86477000  1.0
  O  O20  1  0.28960800  0.06559900  0.86477000  1.0
  O  O21  1  0.20082900  0.42483800  0.13523000  1.0
  O  O22  1  0.50433500  0.09724200  0.11469000  1.0
  O  O23  1  0.42483800  0.28960800  0.22400900  1.0
  O  O24  1  0.03121500  0.62523200  0.65644700  1.0
  O  O25  1  0.62523200  0.96878500  0.59401600  1.0
  O  O26  1  0.01744800  0.61035500  0.11469000  1.0
  O  O27  1  0.37476800  0.03121500  0.40598400  1.0
  O  O28  1  0.71039200  0.93440100  0.13523000  1.0
  O  O29  1  0.09724200  0.98255200  0.59290700  1.0
  O  O30  1  0.93440100  0.79917100  0.22400900  1.0
  O  O31  1  0.38964500  0.50433500  0.40709300  1.0
  O  O32  1  0.49566500  0.90275800  0.88531000  1.0
  O  O33  1  0.96878500  0.37476800  0.34355300  1.0
  O  O34  1  0.06559900  0.20082900  0.77599100  1.0
  O  O35  1  0.90275800  0.01744800  0.40709300  1.0
  O  O36  1  0.50000000  0.50000000  0.00000000  1.0
  O  O37  1  0.98255200  0.38964500  0.88531000  1.0
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