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HEAS Data Platform · Materials Science Database

BaYFe4O7

High-Entropy Materials HEA

MP-ID: mp-1105068 · Space group: I-4 (#82)

Basic Information

Formula
BaYFe4O7
MP-ID
mp-1105068
Elements
4
Sites
13
Density
4.9729
g/cm³
Volume
187.53
ų
Cell a
6.4749
Å
Cell b
6.4749
Å
Cell c
6.4749
Å
α Angle
121.46
°
β Angle
121.46
°
γ Angle
87.50
°
Space Group
I-4
Point Group
-4
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
16.91 5.2437 5.9 (1,0,-1)
27.58 3.2344 51.1 (2,0,-1)
28.19 3.1660 24.9 (1,-1,1)
31.99 2.7974 50.6 (2,1,-2)
33.05 2.7103 100.0 (2,-1,-1)
34.20 2.6218 47.7 (2,0,-2)
40.29 2.2387 1.8 (2,-2,0)
43.15 2.0963 4.2 (3,0,-2)
43.67 2.0729 1.1 (2,2,-3)
44.89 2.0193 1.3 (3,-1,-1)
45.29 2.0023 2.4 (2,-2,1)
48.39 1.8811 13.8 (3,1,-3)
49.52 1.8408 23.3 (3,-1,-2)
50.89 1.7943 15.5 (3,2,-3)
52.34 1.7479 13.6 (3,0,-3)
53.06 1.7260 23.1 (3,-2,-1)
56.94 1.6172 37.2 (4,0,-2)
58.29 1.5830 15.2 (2,-2,2)
59.19 1.5610 1.5 (3,2,-4)
60.51 1.5302 1.3 (4,-1,-2)
60.91 1.5210 1.7 (4,0,-3)
61.16 1.5154 4.1 (3,-2,-2)
63.15 1.4724 4.5 (3,3,-4)
65.67 1.4218 4.2 (4,-2,-1)
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Energy Properties

Formation Energy/atom
-2.17421
eV/atom
Energy/atom
-8.09297
eV/atom
Energy above Hull
0.0766
eV/atom
Uncorrected Energy
-7.0289
eV/atom
Volume/atom
14.43
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
16.9998
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.090650
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
1.0906
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0672
J/mol·K
Ω Parameter
12.8024
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.033%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9661
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.568
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7867
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105068
Reference Citation

The crystal structure and related material properties of BaYFe4O7 were obtained from the Materials Project database (MP-ID: mp-1105068, 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_BaYFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47491245
_cell_length_b   6.47491245
_cell_length_c   6.47491245
_cell_angle_alpha   121.45587253
_cell_angle_beta   121.45587253
_cell_angle_gamma   87.49632515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYFe4O7
_chemical_formula_sum   'Ba1 Y1 Fe4 O7'
_cell_volume   187.53087105
_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  0.25000000  0.75000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.13920300  0.34929100  0.72853100  1.0
  Fe  Fe3  1  0.62076000  0.41067100  0.27146900  1.0
  Fe  Fe4  1  0.65070900  0.37924000  0.78991100  1.0
  Fe  Fe5  1  0.58932900  0.86079700  0.21008900  1.0
  O  O6  1  0.82767100  0.32682200  0.10623000  1.0
  O  O7  1  0.22059200  0.72144200  0.89377000  1.0
  O  O8  1  0.67317800  0.77940800  0.50084900  1.0
  O  O9  1  0.27855800  0.17232900  0.49915100  1.0
  O  O10  1  0.75450600  0.75450600  0.00000000  1.0
  O  O11  1  0.24549400  0.24549400  0.00000000  1.0
  O  O12  1  0.75000000  0.25000000  0.50000000  1.0
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