Tb3SiGeRu2
High-Entropy Materials HEAMP-ID: mp-3294891 · Space group: Pbcm (#57)
Basic Information
Formula
Tb3SiGeRu2
MP-ID
mp-3294891
Elements
4
Sites
28
Density
9.0579
g/cm³
Volume
571.71
ų
Cell a
5.5545
Å
Cell b
7.5522
Å
Cell c
13.6287
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcm
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 |
|---|---|---|---|
| 19.84 | 4.4746 | 8.0 | (1,1,0) |
| 20.63 | 4.3054 | 1.7 | (1,0,2) |
| 23.56 | 3.7761 | 7.4 | (0,2,0) |
| 23.79 | 3.7403 | 21.3 | (1,1,2) |
| 24.46 | 3.6390 | 6.2 | (0,2,1) |
| 26.15 | 3.4072 | 4.7 | (0,0,4) |
| 27.00 | 3.3029 | 34.1 | (0,2,2) |
| 27.99 | 3.1879 | 8.1 | (1,1,3) |
| 28.58 | 3.1228 | 3.9 | (1,2,0) |
| 29.34 | 3.0439 | 3.4 | (1,2,1) |
| 30.79 | 2.9043 | 11.3 | (1,0,4) |
| 30.79 | 2.9039 | 30.8 | (0,2,3) |
| 31.51 | 2.8389 | 13.6 | (1,2,2) |
| 32.23 | 2.7773 | 3.1 | (2,0,0) |
| 33.04 | 2.7108 | 36.6 | (1,1,4) |
| 34.41 | 2.6066 | 46.5 | (2,1,0) |
| 34.86 | 2.5735 | 50.5 | (1,2,3) |
| 35.05 | 2.5602 | 26.8 | (2,1,1) |
| 35.49 | 2.5297 | 43.5 | (0,2,4) |
| 36.92 | 2.4346 | 10.5 | (2,1,2) |
| 38.68 | 2.3279 | 5.3 | (1,1,5) |
| 39.13 | 2.3022 | 12.1 | (1,2,4) |
| 39.29 | 2.2929 | 54.6 | (1,3,0) |
| 39.68 | 2.2715 | 48.8 | (0,0,6) |
Energy Properties
Formation Energy/atom
-0.81146
eV/atom
Energy/atom
-24.69348
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.6935
eV/atom
Volume/atom
20.42
ų
c/a Ratio
2.4536
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0035
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.143
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
277.2415
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.306%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4934
smaller = more stable mixing
VEC
7.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.071
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294891
Reference Citation
The crystal structure and related material properties of Tb3SiGeRu2 were obtained from the Materials Project database (MP-ID: mp-3294891, 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_Tb3SiGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55452239
_cell_length_b 7.55223309
_cell_length_c 13.62874004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3SiGeRu2
_chemical_formula_sum 'Tb12 Si4 Ge4 Ru8'
_cell_volume 571.71266811
_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 0.14585418 0.40256625 0.59987081 1.0
Tb Tb1 1 0.85414582 0.59743375 0.09987081 1.0
Tb Tb2 1 0.14585418 0.09743375 0.40012919 1.0
Tb Tb3 1 0.85414582 0.90256625 0.90012919 1.0
Tb Tb4 1 0.85414582 0.59743375 0.40012919 1.0
Tb Tb5 1 0.14585418 0.40256625 0.90012919 1.0
Tb Tb6 1 0.85414582 0.90256625 0.59987081 1.0
Tb Tb7 1 0.14585418 0.09743375 0.09987081 1.0
Tb Tb8 1 0.62378781 0.26308653 0.75000000 1.0
Tb Tb9 1 0.37621219 0.73691347 0.25000000 1.0
Tb Tb10 1 0.62378781 0.23691347 0.25000000 1.0
Tb Tb11 1 0.37621219 0.76308653 0.75000000 1.0
Si Si12 1 0.60250188 0.25000000 0.50000000 1.0
Si Si13 1 0.39749812 0.75000000 0.00000000 1.0
Si Si14 1 0.39749812 0.75000000 0.50000000 1.0
Si Si15 1 0.60250188 0.25000000 0.00000000 1.0
Ge Ge16 1 0.13047488 0.11346749 0.75000000 1.0
Ge Ge17 1 0.86952512 0.88653251 0.25000000 1.0
Ge Ge18 1 0.13047488 0.38653251 0.25000000 1.0
Ge Ge19 1 0.86952512 0.61346749 0.75000000 1.0
Ru Ru20 1 0.35583636 0.02615788 0.58870748 1.0
Ru Ru21 1 0.64416364 0.97384212 0.08870748 1.0
Ru Ru22 1 0.35583636 0.47384212 0.41129252 1.0
Ru Ru23 1 0.64416364 0.52615788 0.91129252 1.0
Ru Ru24 1 0.64416364 0.97384212 0.41129252 1.0
Ru Ru25 1 0.35583636 0.02615788 0.91129252 1.0
Ru Ru26 1 0.64416364 0.52615788 0.58870748 1.0
Ru Ru27 1 0.35583636 0.47384212 0.08870748 1.0
