Tb2Sc3Ga3Si
High-Entropy Materials HEAMP-ID: mp-3296287 · Space group: Pnma (#62)
Basic Information
Formula
Tb2Sc3Ga3Si
MP-ID
mp-3296287
Elements
4
Sites
36
Density
5.8938
g/cm³
Volume
777.58
ų
Cell a
7.2151
Å
Cell b
7.4992
Å
Cell c
14.3711
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 12.32 | 7.1855 | 14.5 | (0,0,2) |
| 13.32 | 6.6484 | 15.0 | (0,1,1) |
| 17.05 | 5.1994 | 6.8 | (1,1,0) |
| 21.09 | 4.2123 | 4.8 | (1,1,2) |
| 22.02 | 4.0370 | 47.8 | (0,1,3) |
| 23.73 | 3.7496 | 1.5 | (0,2,0) |
| 24.68 | 3.6075 | 18.0 | (2,0,0) |
| 24.78 | 3.5928 | 3.9 | (0,0,4) |
| 25.28 | 3.5230 | 5.2 | (1,1,3) |
| 27.52 | 3.2414 | 10.1 | (1,2,1) |
| 28.14 | 3.1708 | 18.5 | (2,1,1) |
| 30.24 | 2.9558 | 8.1 | (1,1,4) |
| 31.03 | 2.8818 | 2.1 | (2,0,3) |
| 32.77 | 2.7327 | 97.7 | (1,2,3) |
| 33.31 | 2.6900 | 100.0 | (2,1,3) |
| 34.50 | 2.5997 | 17.9 | (2,2,0) |
| 34.58 | 2.5941 | 33.8 | (0,2,4) |
| 35.08 | 2.5582 | 9.2 | (2,2,1) |
| 35.26 | 2.5457 | 11.7 | (2,0,4) |
| 35.69 | 2.5155 | 12.8 | (1,1,5) |
| 36.48 | 2.4628 | 2.6 | (0,3,1) |
| 36.76 | 2.4446 | 6.2 | (2,2,2) |
| 36.82 | 2.4412 | 7.3 | (1,2,4) |
| 37.30 | 2.4106 | 2.9 | (2,1,4) |
Energy Properties
Formation Energy/atom
-0.77005
eV/atom
Energy/atom
-16.29787
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2979
eV/atom
Volume/atom
21.60
ų
c/a Ratio
1.9918
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.7143
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.955%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3029
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.149
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296287
Reference Citation
The crystal structure and related material properties of Tb2Sc3Ga3Si were obtained from the Materials Project database (MP-ID: mp-3296287, 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_Tb2Sc3Ga3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21508448
_cell_length_b 7.49918804
_cell_length_c 14.37105198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Sc3Ga3Si
_chemical_formula_sum 'Tb8 Sc12 Ga12 Si4'
_cell_volume 777.57846468
_cell_formula_units_Z 4
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 0.01243312 0.17937748 0.09627719 1.0
Tb Tb1 1 0.98756688 0.82062252 0.90372281 1.0
Tb Tb2 1 0.48756688 0.67937748 0.90372281 1.0
Tb Tb3 1 0.98756688 0.82062252 0.59627719 1.0
Tb Tb4 1 0.51243312 0.32062252 0.09627719 1.0
Tb Tb5 1 0.01243312 0.17937748 0.40372281 1.0
Tb Tb6 1 0.51243312 0.32062252 0.40372281 1.0
Tb Tb7 1 0.48756688 0.67937748 0.59627719 1.0
Sc Sc8 1 0.16236636 0.50390146 0.75000000 1.0
Sc Sc9 1 0.83763364 0.49609854 0.25000000 1.0
Sc Sc10 1 0.33763364 0.00390146 0.25000000 1.0
Sc Sc11 1 0.66236636 0.99609854 0.75000000 1.0
Sc Sc12 1 0.32967796 0.17285861 0.62254099 1.0
Sc Sc13 1 0.67032204 0.82714139 0.37745901 1.0
Sc Sc14 1 0.17032204 0.67285861 0.37745901 1.0
Sc Sc15 1 0.67032204 0.82714139 0.12254099 1.0
Sc Sc16 1 0.82967796 0.32714139 0.62254099 1.0
Sc Sc17 1 0.32967796 0.17285861 0.87745901 1.0
Sc Sc18 1 0.82967796 0.32714139 0.87745901 1.0
Sc Sc19 1 0.17032204 0.67285861 0.12254099 1.0
Ga Ga20 1 0.03331132 0.11300422 0.75000000 1.0
Ga Ga21 1 0.96668868 0.88699578 0.25000000 1.0
Ga Ga22 1 0.46668868 0.61300422 0.25000000 1.0
Ga Ga23 1 0.53331132 0.38699578 0.75000000 1.0
Ga Ga24 1 0.15967411 0.46534302 0.54083459 1.0
Ga Ga25 1 0.84032589 0.53465698 0.45916541 1.0
Ga Ga26 1 0.34032589 0.96534302 0.45916541 1.0
Ga Ga27 1 0.84032589 0.53465698 0.04083459 1.0
Ga Ga28 1 0.65967411 0.03465698 0.54083459 1.0
Ga Ga29 1 0.15967411 0.46534302 0.95916541 1.0
Ga Ga30 1 0.65967411 0.03465698 0.95916541 1.0
Ga Ga31 1 0.34032589 0.96534302 0.04083459 1.0
Si Si32 1 0.28272462 0.87653112 0.75000000 1.0
Si Si33 1 0.71727538 0.12346888 0.25000000 1.0
Si Si34 1 0.21727538 0.37653112 0.25000000 1.0
Si Si35 1 0.78272462 0.62346888 0.75000000 1.0
