Ba2ScFeAsO3
High-Entropy Materials HEAMP-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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
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
