Tb2Ta3Si4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292458 · Space group: Pnma (#62)
Basic Information
Formula
Tb2Ta3Si4
MP-ID
mp-3292458
Elements
3
Sites
36
Density
10.0310
g/cm³
Volume
644.31
ų
Cell a
6.8488
Å
Cell b
7.0593
Å
Cell c
13.3267
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 |
|---|---|---|---|
| 13.29 | 6.6633 | 10.4 | (0,0,2) |
| 14.20 | 6.2381 | 19.9 | (0,1,1) |
| 18.05 | 4.9156 | 2.9 | (1,1,0) |
| 19.25 | 4.6118 | 5.2 | (1,1,1) |
| 22.48 | 3.9557 | 21.9 | (1,1,2) |
| 23.66 | 3.7598 | 2.2 | (0,1,3) |
| 25.23 | 3.5296 | 8.8 | (0,2,0) |
| 26.76 | 3.3317 | 34.2 | (0,0,4) |
| 26.88 | 3.3167 | 2.5 | (2,0,1) |
| 27.05 | 3.2958 | 41.7 | (1,1,3) |
| 28.45 | 3.1375 | 18.8 | (1,2,0) |
| 28.62 | 3.1191 | 19.4 | (0,2,2) |
| 28.98 | 3.0810 | 27.4 | (2,1,0) |
| 29.24 | 3.0540 | 57.3 | (1,2,1) |
| 29.32 | 3.0457 | 14.5 | (2,0,2) |
| 29.76 | 3.0018 | 53.4 | (2,1,1) |
| 32.46 | 2.7579 | 12.2 | (1,1,4) |
| 33.03 | 2.7121 | 47.1 | (2,0,3) |
| 35.01 | 2.5627 | 98.9 | (1,2,3) |
| 35.46 | 2.5317 | 100.0 | (2,1,3) |
| 36.02 | 2.4935 | 17.0 | (0,1,5) |
| 36.56 | 2.4578 | 8.8 | (2,2,0) |
| 37.11 | 2.4228 | 82.2 | (0,2,4) |
| 37.20 | 2.4170 | 52.3 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.79672
eV/atom
Energy/atom
-27.83266
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.8327
eV/atom
Volume/atom
17.90
ų
c/a Ratio
1.9458
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.6574
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.327%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3143
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.630
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Si-rich Multi-Component
Matrix Element
Si · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292458
Reference Citation
The crystal structure and related material properties of Tb2Ta3Si4 were obtained from the Materials Project database (MP-ID: mp-3292458, 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_Tb2Ta3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84878417
_cell_length_b 7.05928483
_cell_length_c 13.32664634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Ta3Si4
_chemical_formula_sum 'Tb8 Ta12 Si16'
_cell_volume 644.31027605
_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 0.99674453 0.17061053 0.40354032 1.0
Tb Tb1 1 0.49674453 0.32938947 0.09645968 1.0
Tb Tb2 1 0.50325547 0.67061053 0.59645968 1.0
Tb Tb3 1 0.00325547 0.82938947 0.90354032 1.0
Tb Tb4 1 0.00325547 0.82938947 0.59645968 1.0
Tb Tb5 1 0.50325547 0.67061053 0.90354032 1.0
Tb Tb6 1 0.49674453 0.32938947 0.40354032 1.0
Tb Tb7 1 0.99674453 0.17061053 0.09645968 1.0
Ta Ta8 1 0.33743561 0.82369388 0.12602122 1.0
Ta Ta9 1 0.83743561 0.67630612 0.37397878 1.0
Ta Ta10 1 0.66256439 0.17630612 0.62602122 1.0
Ta Ta11 1 0.16256439 0.32369388 0.87397878 1.0
Ta Ta12 1 0.16256439 0.32369388 0.62602122 1.0
Ta Ta13 1 0.66256439 0.17630612 0.87397878 1.0
Ta Ta14 1 0.33794337 0.01082391 0.75000000 1.0
Ta Ta15 1 0.83743561 0.67630612 0.12602122 1.0
Ta Ta16 1 0.66205663 0.98917609 0.25000000 1.0
Ta Ta17 1 0.16205663 0.51082391 0.25000000 1.0
Ta Ta18 1 0.83794337 0.48917609 0.75000000 1.0
Ta Ta19 1 0.33743561 0.82369388 0.37397878 1.0
Si Si20 1 0.33749743 0.03673362 0.54100688 1.0
Si Si21 1 0.83749743 0.46326638 0.95899312 1.0
Si Si22 1 0.66250257 0.96326638 0.04100688 1.0
Si Si23 1 0.16250257 0.53673362 0.45899312 1.0
Si Si24 1 0.16250257 0.53673362 0.04100688 1.0
Si Si25 1 0.66250257 0.96326638 0.45899312 1.0
Si Si26 1 0.83749743 0.46326638 0.54100688 1.0
Si Si27 1 0.33749743 0.03673362 0.95899312 1.0
Si Si28 1 0.79675462 0.37554903 0.25000000 1.0
Si Si29 1 0.29675462 0.12445097 0.25000000 1.0
Si Si30 1 0.70324538 0.87554903 0.75000000 1.0
Si Si31 1 0.20324538 0.62445097 0.75000000 1.0
Si Si32 1 0.04117015 0.87767099 0.25000000 1.0
Si Si33 1 0.54117015 0.62232901 0.25000000 1.0
Si Si34 1 0.45882985 0.37767099 0.75000000 1.0
Si Si35 1 0.95882985 0.12232901 0.75000000 1.0
