Basic Information
Formula
TbSnAu
MP-ID
mp-31413
Elements
3
Sites
6
Density
11.1214
g/cm³
Volume
141.73
ų
Cell a
4.6763
Å
Cell b
4.6763
Å
Cell c
7.4836
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 23.78 | 3.7418 | 10.0 | (0,0,0,2) |
| 25.00 | 3.5617 | 29.8 | (1,0,-1,1) |
| 32.58 | 2.7483 | 100.0 | (1,0,-1,2) |
| 38.50 | 2.3382 | 95.2 | (2,-1,-1,0) |
| 42.56 | 2.1239 | 11.5 | (0,1,-1,3) |
| 42.56 | 2.1239 | 23.0 | (1,0,-1,3) |
| 45.76 | 1.9829 | 11.1 | (2,-1,-1,2) |
| 46.46 | 1.9546 | 5.9 | (2,0,-2,1) |
| 48.67 | 1.8709 | 3.1 | (0,0,0,4) |
| 51.30 | 1.7809 | 28.2 | (2,0,-2,2) |
| 53.99 | 1.6984 | 7.9 | (1,0,-1,4) |
| 58.73 | 1.5721 | 13.6 | (2,0,-2,3) |
| 61.87 | 1.4996 | 5.0 | (3,-1,-2,1) |
| 63.70 | 1.4608 | 8.2 | (2,-1,-1,4) |
| 65.93 | 1.4167 | 26.8 | (3,-1,-2,2) |
| 66.61 | 1.4039 | 13.2 | (1,0,-1,5) |
| 68.25 | 1.3742 | 3.9 | (2,0,-2,4) |
| 69.65 | 1.3499 | 17.2 | (3,0,-3,0) |
| 72.44 | 1.3047 | 9.9 | (2,1,-3,3) |
| 72.44 | 1.3047 | 5.0 | (3,-1,-2,3) |
| 74.76 | 1.2698 | 1.8 | (3,0,-3,2) |
| 76.35 | 1.2473 | 1.6 | (0,0,0,6) |
| 79.66 | 1.2036 | 8.3 | (2,0,-2,5) |
| 80.59 | 1.1920 | 1.0 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.82584
eV/atom
Energy/atom
-4.79962
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.4520
eV/atom
Volume/atom
23.62
ų
c/a Ratio
1.6003
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
1.7166
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.473%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5916
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.157
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-31413
Reference Citation
The crystal structure and related material properties of TbSnAu were obtained from the Materials Project database (MP-ID: mp-31413, 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_TbSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67631157
_cell_length_b 4.67631168
_cell_length_c 7.48361749
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbSnAu
_chemical_formula_sum 'Tb2 Sn2 Au2'
_cell_volume 141.72586130
_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 0.24304790 1.0
Tb Tb1 1 0.00000000 -0.00000000 0.74304790 1.0
Sn Sn2 1 0.66666700 0.33333300 0.96865584 1.0
Sn Sn3 1 0.33333300 0.66666700 0.46865584 1.0
Au Au4 1 0.33333300 0.66666700 0.07259726 1.0
Au Au5 1 0.66666700 0.33333300 0.57259726 1.0
