Basic Information
Formula
TbTlPd
MP-ID
mp-30837
Elements
3
Sites
9
Density
11.7106
g/cm³
Volume
199.82
ų
Cell a
7.8072
Å
Cell b
7.8072
Å
Cell c
3.7855
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 13.09 | 6.7612 | 2.1 | (1,0,-1,0) |
| 22.78 | 3.9036 | 3.4 | (2,-1,-1,0) |
| 22.78 | 3.9036 | 1.7 | (1,-2,1,0) |
| 23.50 | 3.7855 | 3.5 | (0,0,0,1) |
| 32.96 | 2.7175 | 100.0 | (2,-1,-1,1) |
| 35.12 | 2.5555 | 23.6 | (3,-1,-2,0) |
| 35.12 | 2.5555 | 23.6 | (3,-2,-1,0) |
| 35.61 | 2.5215 | 60.2 | (2,0,-2,1) |
| 40.01 | 2.2537 | 40.1 | (3,0,-3,0) |
| 42.69 | 2.1180 | 21.1 | (3,-1,-2,1) |
| 46.92 | 1.9365 | 1.6 | (3,-3,0,1) |
| 48.07 | 1.8927 | 18.9 | (0,0,0,2) |
| 48.55 | 1.8752 | 8.2 | (4,-1,-3,0) |
| 48.55 | 1.8752 | 1.6 | (3,-4,1,0) |
| 52.77 | 1.7348 | 6.6 | (4,-2,-2,1) |
| 53.83 | 1.7031 | 1.2 | (2,-1,-1,2) |
| 54.27 | 1.6903 | 3.0 | (4,0,-4,0) |
| 54.27 | 1.6903 | 1.5 | (4,-4,0,0) |
| 54.62 | 1.6804 | 7.8 | (4,-1,-3,1) |
| 54.62 | 1.6804 | 1.6 | (3,-4,1,1) |
| 59.60 | 1.5511 | 3.3 | (5,-2,-3,0) |
| 59.60 | 1.5511 | 1.6 | (3,-5,2,0) |
| 59.93 | 1.5434 | 1.9 | (4,0,-4,1) |
| 59.93 | 1.5434 | 3.9 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.65810
eV/atom
Energy/atom
-4.72117
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.5270
eV/atom
Volume/atom
22.20
ų
c/a Ratio
0.4849
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
1.9264
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.493%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4493
smaller = more stable mixing
VEC
7.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.376
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-30837
Reference Citation
The crystal structure and related material properties of TbTlPd were obtained from the Materials Project database (MP-ID: mp-30837, 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_TbTlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80719504
_cell_length_b 7.80719441
_cell_length_c 3.78545606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999395
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTlPd
_chemical_formula_sum 'Tb3 Tl3 Pd3'
_cell_volume 199.81997064
_cell_formula_units_Z 3
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 0.59836680 1.00000000 0.50000000 1.0
Tb Tb1 1 0.40163320 0.40163320 0.50000000 1.0
Tb Tb2 1 1.00000000 0.59836680 0.50000000 1.0
Tl Tl3 1 0.26810665 0.00000000 -0.00000000 1.0
Tl Tl4 1 0.73189335 0.73189335 -0.00000000 1.0
Tl Tl5 1 0.00000000 0.26810665 0.00000000 1.0
Pd Pd6 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd7 1 0.33333300 0.66666700 -0.00000000 1.0
Pd Pd8 1 0.66666700 0.33333300 -0.00000000 1.0
