Basic Information
Formula
TbSbPd
MP-ID
mp-1019315
Elements
3
Sites
6
Density
9.2499
g/cm³
Volume
138.99
ų
Cell a
4.5815
Å
Cell b
4.5815
Å
Cell c
7.6459
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.41 | 3.9677 | 4.5 | (1,0,-1,0) |
| 23.27 | 3.8229 | 4.3 | (0,0,0,2) |
| 32.52 | 2.7530 | 50.0 | (1,-1,0,2) |
| 32.52 | 2.7530 | 100.0 | (1,0,-1,2) |
| 39.33 | 2.2907 | 60.1 | (2,-1,-1,0) |
| 39.33 | 2.2907 | 30.0 | (1,1,-2,0) |
| 46.20 | 1.9650 | 2.5 | (2,-1,-1,2) |
| 46.20 | 1.9650 | 1.3 | (1,1,-2,2) |
| 47.57 | 1.9115 | 17.4 | (0,0,0,4) |
| 51.93 | 1.7609 | 13.3 | (2,-2,0,2) |
| 51.93 | 1.7609 | 26.6 | (2,0,-2,2) |
| 63.37 | 1.4676 | 43.6 | (2,-1,-1,4) |
| 67.04 | 1.3961 | 12.2 | (3,-2,-1,2) |
| 67.04 | 1.3961 | 12.2 | (3,-1,-2,2) |
| 67.04 | 1.3961 | 12.2 | (2,1,-3,2) |
| 71.31 | 1.3226 | 5.1 | (3,-3,0,0) |
| 71.31 | 1.3226 | 10.2 | (3,0,-3,0) |
| 78.90 | 1.2133 | 11.6 | (1,0,-1,6) |
| 84.61 | 1.1454 | 6.6 | (4,-2,-2,0) |
| 84.61 | 1.1454 | 3.3 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-1.02538
eV/atom
Energy/atom
-5.67430
eV/atom
Energy above Hull
0.0563
eV/atom
Uncorrected Energy
-5.6743
eV/atom
Volume/atom
23.16
ų
c/a Ratio
1.6689
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
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
4.3263
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.738%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4871
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.069
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019315
Reference Citation
The crystal structure and related material properties of TbSbPd were obtained from the Materials Project database (MP-ID: mp-1019315, 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_TbSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58148304
_cell_length_b 4.58148304
_cell_length_c 7.64587300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001502
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSbPd
_chemical_formula_sum 'Tb2 Sb2 Pd2'
_cell_volume 138.98560196
_cell_formula_units_Z 2
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
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.33333300 0.66666700 0.25000000 1.0
Sb Sb3 1 0.66666700 0.33333300 0.75000000 1.0
Pd Pd4 1 0.33333300 0.66666700 0.75000000 1.0
Pd Pd5 1 0.66666700 0.33333300 0.25000000 1.0
