BaScIr
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-631492 · Space group: F-43m (#216)
Basic Information
Formula
BaScIr
MP-ID
mp-631492
Elements
3
Sites
3
Density
7.7941
g/cm³
Volume
79.79
ų
Cell a
4.8323
Å
Cell b
4.8323
Å
Cell c
4.8323
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.54 | 3.9455 | 67.9 | (1,1,1) |
| 26.08 | 3.4169 | 9.9 | (1,1,0) |
| 37.21 | 2.4161 | 100.0 | (2,1,1) |
| 43.94 | 2.0605 | 36.3 | (2,1,0) |
| 46.01 | 1.9728 | 2.9 | (2,2,2) |
| 53.65 | 1.7085 | 17.3 | (2,2,0) |
| 58.91 | 1.5678 | 15.6 | (3,2,2) |
| 60.60 | 1.5281 | 3.8 | (3,2,1) |
| 67.10 | 1.3950 | 35.2 | (3,3,2) |
| 71.77 | 1.3152 | 11.8 | (3,3,1) |
| 79.31 | 1.2081 | 11.1 | (4,2,2) |
| 83.73 | 1.1551 | 12.0 | (4,2,1) |
| 85.20 | 1.1390 | 1.8 | (4,1,1) |
Energy Properties
Formation Energy/atom
0.90143
eV/atom
Energy/atom
-4.79519
eV/atom
Energy above Hull
1.6071
eV/atom
Uncorrected Energy
-4.7952
eV/atom
Volume/atom
26.60
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
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
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.6560
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.224%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5419
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.771
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631492
Reference Citation
The crystal structure and related material properties of BaScIr were obtained from the Materials Project database (MP-ID: mp-631492, 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
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Raw CIF Data
# generated using pymatgen
data_BaScIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83226026
_cell_length_b 4.83226026
_cell_length_c 4.83226026
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaScIr
_chemical_formula_sum 'Ba1 Sc1 Ir1'
_cell_volume 79.78770134
_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 0.75000000 0.75000000 0.75000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1.0
