BaTaB
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631570 · Space group: F-43m (#216)
Basic Information
Formula
BaTaB
MP-ID
mp-631570
Elements
3
Sites
3
Density
8.4229
g/cm³
Volume
64.88
ų
Cell a
4.5103
Å
Cell b
4.5103
Å
Cell c
4.5103
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.17 | 3.6826 | 4.6 | (1,1,1) |
| 27.98 | 3.1893 | 100.0 | (1,1,0) |
| 39.98 | 2.2551 | 85.8 | (2,1,1) |
| 47.26 | 1.9232 | 2.6 | (2,2,1) |
| 49.50 | 1.8413 | 28.2 | (2,2,2) |
| 57.82 | 1.5946 | 14.5 | (2,2,0) |
| 63.58 | 1.4633 | 1.1 | (3,1,1) |
| 65.44 | 1.4263 | 37.0 | (3,2,1) |
| 72.61 | 1.3020 | 29.8 | (3,1,0) |
| 86.27 | 1.1276 | 9.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
1.51371
eV/atom
Energy/atom
-5.30806
eV/atom
Energy above Hull
2.0526
eV/atom
Uncorrected Energy
-5.3081
eV/atom
Volume/atom
21.63
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
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
65.046
GPa
GVRH
91.332
GPa
Young's Modulus E
186.641
GPa
Poisson Ratio ν
0.022
Pugh Ratio K/G
0.712
Vickers Hardness Est.
38.731
GPa
Ductility
Ductile
Anisotropy
-5.786
Lame λ
4.158
GPa
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
0.333
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
2.1727
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.006%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4698
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.303
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.7860
Homogeneous Poisson ν
0.0220
Debye Temperature
457.4
K
Sound Velocity
3,576.3
m/s
Homogeneity
0.0220
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631570
Reference Citation
The crystal structure and related material properties of BaTaB were obtained from the Materials Project database (MP-ID: mp-631570, 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_BaTaB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51027636
_cell_length_b 4.51027636
_cell_length_c 4.51027636
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTaB
_chemical_formula_sum 'Ba1 Ta1 B1'
_cell_volume 64.87755323
_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 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.75000000 0.75000000 0.75000000 1.0
