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Ba2ScFeAsO3

High-Entropy Materials HEA

MP-ID: mp-862301 · Space group: P4/nmm (#129)

Basic Information

Formula
Ba2ScFeAsO3
MP-ID
mp-862301
Elements
5
Sites
32
Density
5.4007
g/cm³
Volume
612.93
ų
Cell a
5.9887
Å
Cell b
5.9682
Å
Cell c
17.1493
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
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
5.15 17.1493 9.4 (0,0,1)
20.72 4.2873 2.3 (0,0,4)
21.65 4.1045 19.1 (1,1,1)
21.65 4.1045 19.1 (1,-1,-1)
21.65 4.1045 19.1 (1,1,-1)
21.65 4.1044 19.1 (1,-1,1)
23.46 3.7917 4.2 (1,1,2)
23.46 3.7916 4.2 (1,-1,-2)
23.46 3.7916 4.2 (1,1,-2)
23.46 3.7916 4.2 (1,-1,2)
25.98 3.4299 35.1 (0,0,5)
29.68 3.0102 100.0 (1,1,4)
29.68 3.0102 100.0 (1,-1,-4)
29.68 3.0101 100.0 (1,1,-4)
29.68 3.0101 100.0 (1,-1,4)
29.84 2.9943 85.6 (2,0,0)
29.94 2.9841 85.1 (0,2,0)
30.30 2.9497 6.0 (2,0,1)
30.30 2.9497 6.0 (2,0,-1)
30.40 2.9399 6.0 (0,2,1)
30.40 2.9399 6.0 (0,2,-1)
31.30 2.8582 2.0 (0,0,6)
31.65 2.8269 2.1 (2,0,2)
31.65 2.8269 2.1 (2,0,-2)
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Energy Properties

Formation Energy/atom
-2.44273
eV/atom
Energy/atom
-7.21203
eV/atom
Energy above Hull
0.0580
eV/atom
Uncorrected Energy
-6.6724
eV/atom
Volume/atom
19.15
ų
c/a Ratio
2.8636

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.375
Element Family
Metalloid-Nonmetal
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4942
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.4226
J/mol·K
Ω Parameter
12.2085
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0539
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9284
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862301
Reference Citation

The crystal structure and related material properties of Ba2ScFeAsO3 were obtained from the Materials Project database (MP-ID: mp-862301, 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_Ba2ScFeAsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98864643
_cell_length_b   5.96815023
_cell_length_c   17.14926900
_cell_angle_alpha   89.99765448
_cell_angle_beta   89.99994058
_cell_angle_gamma   89.99962089
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScFeAsO3
_chemical_formula_sum   'Ba8 Sc4 Fe4 As4 O12'
_cell_volume   612.93445093
_cell_formula_units_Z   4
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  0.75011000  0.99848000  0.19196700  1.0
  Ba  Ba1  1  0.24988800  0.49850700  0.19197400  1.0
  Ba  Ba2  1  0.24989000  0.99850500  0.80802500  1.0
  Ba  Ba3  1  0.75011500  0.49848100  0.80803200  1.0
  Ba  Ba4  1  0.75000900  0.00000200  0.41497100  1.0
  Ba  Ba5  1  0.24999000  0.50000500  0.41497300  1.0
  Ba  Ba6  1  0.24999700  0.99998100  0.58502700  1.0
  Ba  Ba7  1  0.75001400  0.49998000  0.58502900  1.0
  Sc  Sc8  1  0.25002800  0.99977900  0.31348900  1.0
  Sc  Sc9  1  0.74996300  0.49977200  0.31349000  1.0
  Sc  Sc10  1  0.74997300  0.99976600  0.68651000  1.0
  Sc  Sc11  1  0.25003800  0.49977300  0.68651000  1.0
  Fe  Fe12  1  0.99993500  0.24721400  0.00006000  1.0
  Fe  Fe13  1  0.00000200  0.74722300  0.99994100  1.0
  Fe  Fe14  1  0.50003400  0.76220200  0.99998200  1.0
  Fe  Fe15  1  0.49996800  0.26221700  0.00002100  1.0
  As  As16  1  0.25076000  0.99757100  0.08865100  1.0
  As  As17  1  0.74926300  0.49765400  0.08866600  1.0
  As  As18  1  0.74925200  0.99764500  0.91133900  1.0
  As  As19  1  0.25074900  0.49756300  0.91134900  1.0
  O  O20  1  0.25000400  0.00000300  0.42881600  1.0
  O  O21  1  0.74999400  0.50000100  0.42881700  1.0
  O  O22  1  0.75000100  0.99999800  0.57118200  1.0
  O  O23  1  0.25000900  0.49999900  0.57118200  1.0
  O  O24  1  0.49995500  0.74974700  0.29461000  1.0
  O  O25  1  0.99987000  0.24968900  0.29462400  1.0
  O  O26  1  0.50003700  0.24974900  0.29461400  1.0
  O  O27  1  0.00012100  0.74969300  0.29462900  1.0
  O  O28  1  0.50005700  0.74972900  0.70538600  1.0
  O  O29  1  0.00014100  0.24967300  0.70537200  1.0
  O  O30  1  0.49995100  0.24973000  0.70539000  1.0
  O  O31  1  0.99986500  0.74967200  0.70537700  1.0
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