Basic Information
Formula
Tb5NiPb3
MP-ID
mp-640444
Elements
3
Sites
18
Density
10.0405
g/cm³
Volume
487.86
ų
Cell a
9.1425
Å
Cell b
9.1425
Å
Cell c
6.7396
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.52 | 3.7831 | 2.1 | (1,1,-2,1) |
| 23.52 | 3.7831 | 4.3 | (2,-1,-1,1) |
| 26.45 | 3.3698 | 19.6 | (0,0,0,2) |
| 28.79 | 3.1006 | 4.2 | (1,0,-1,2) |
| 29.86 | 2.9926 | 5.5 | (2,1,-3,0) |
| 29.86 | 2.9926 | 11.1 | (3,-1,-2,0) |
| 32.74 | 2.7351 | 100.0 | (3,-1,-2,1) |
| 33.02 | 2.7124 | 82.5 | (2,-1,-1,2) |
| 33.97 | 2.6392 | 27.1 | (3,0,-3,0) |
| 33.97 | 2.6392 | 13.6 | (3,-3,0,0) |
| 34.97 | 2.5660 | 5.5 | (2,0,-2,2) |
| 34.97 | 2.5660 | 2.7 | (2,-2,0,2) |
| 40.31 | 2.2376 | 2.4 | (3,-1,-2,2) |
| 41.10 | 2.1960 | 2.7 | (4,-1,-3,0) |
| 41.10 | 2.1960 | 1.4 | (4,-3,-1,0) |
| 41.73 | 2.1645 | 3.2 | (2,2,-4,1) |
| 41.73 | 2.1645 | 6.5 | (4,-2,-2,1) |
| 43.34 | 2.0879 | 12.7 | (4,-1,-3,1) |
| 43.34 | 2.0879 | 6.3 | (4,-3,-1,1) |
| 48.10 | 1.8916 | 16.3 | (4,-2,-2,2) |
| 50.82 | 1.7966 | 9.8 | (2,1,-3,3) |
| 50.82 | 1.7966 | 19.7 | (3,-1,-2,3) |
| 52.15 | 1.7539 | 2.0 | (3,2,-5,1) |
| 52.15 | 1.7539 | 3.9 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-0.52805
eV/atom
Energy/atom
-4.98443
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.1104
eV/atom
Volume/atom
27.10
ų
c/a Ratio
0.7372
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1948
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
3.4964
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.465%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5720
smaller = more stable mixing
VEC
7.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.890
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640444
Reference Citation
The crystal structure and related material properties of Tb5NiPb3 were obtained from the Materials Project database (MP-ID: mp-640444, 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_Tb5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14249773
_cell_length_b 9.14249773
_cell_length_c 6.73956922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998923
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5NiPb3
_chemical_formula_sum 'Tb10 Ni2 Pb6'
_cell_volume 487.85699853
_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 0.23817091 0.23817091 0.75000000 1.0
Tb Tb1 1 -0.00000000 0.76182909 0.75000000 1.0
Tb Tb2 1 0.23817091 0.00000000 0.25000000 1.0
Tb Tb3 1 0.76182909 -0.00000000 0.75000000 1.0
Tb Tb4 1 0.33333300 0.66666700 0.50000000 1.0
Tb Tb5 1 0.66666700 0.33333300 0.50000000 1.0
Tb Tb6 1 0.76182909 0.76182909 0.25000000 1.0
Tb Tb7 1 0.00000000 0.23817091 0.25000000 1.0
Tb Tb8 1 0.33333300 0.66666700 0.00000000 1.0
Tb Tb9 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.60083849 0.00000000 0.25000000 1.0
Pb Pb13 1 0.00000000 0.60083849 0.25000000 1.0
Pb Pb14 1 0.60083849 0.60083849 0.75000000 1.0
Pb Pb15 1 0.39916151 0.39916151 0.25000000 1.0
Pb Pb16 1 -0.00000000 0.39916151 0.75000000 1.0
Pb Pb17 1 0.39916151 -0.00000000 0.75000000 1.0
