Tb8Nb11Si16W
High-Entropy Materials HEAMP-ID: mp-3294919 · Space group: C2 (#5)
Basic Information
Formula
Tb8Nb11Si16W
MP-ID
mp-3294919
Elements
4
Sites
36
Density
7.4896
g/cm³
Volume
648.86
ų
Cell a
7.0498
Å
Cell b
7.0498
Å
Cell c
13.0557
Å
α Angle
89.97
°
β Angle
90.03
°
γ Angle
90.01
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 6.77 | 13.0557 | 7.4 | (0,0,1) |
| 12.56 | 7.0498 | 3.8 | (1,0,0) |
| 13.56 | 6.5279 | 1.6 | (0,0,2) |
| 14.28 | 6.2045 | 2.0 | (1,0,-1) |
| 14.28 | 6.2019 | 2.6 | (1,0,1) |
| 17.79 | 4.9847 | 5.5 | (1,1,0) |
| 18.52 | 4.7910 | 1.2 | (1,0,-2) |
| 18.53 | 4.7886 | 1.2 | (1,0,2) |
| 19.05 | 4.6584 | 3.1 | (1,-1,-1) |
| 19.06 | 4.6568 | 21.6 | (1,1,1) |
| 19.06 | 4.6561 | 11.2 | (1,-1,1) |
| 22.43 | 3.9634 | 3.4 | (1,-1,-2) |
| 22.44 | 3.9617 | 5.8 | (1,1,2) |
| 22.45 | 3.9606 | 3.7 | (1,-1,2) |
| 24.03 | 3.7040 | 7.0 | (1,0,-3) |
| 24.04 | 3.7023 | 3.3 | (1,0,3) |
| 25.27 | 3.5249 | 6.6 | (2,0,0) |
| 26.18 | 3.4035 | 12.0 | (2,0,-1) |
| 26.19 | 3.4026 | 17.1 | (2,0,1) |
| 27.19 | 3.2796 | 14.3 | (1,-1,-3) |
| 27.20 | 3.2783 | 26.2 | (1,1,3) |
| 27.21 | 3.2773 | 6.8 | (1,-1,3) |
| 27.32 | 3.2639 | 11.9 | (0,0,4) |
| 28.31 | 3.1529 | 2.2 | (2,-1,0) |
Energy Properties
Formation Energy/atom
-0.84271
eV/atom
Energy/atom
-20.66589
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6659
eV/atom
Volume/atom
18.02
ų
c/a Ratio
1.8519
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.6930
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.331%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3312
smaller = more stable mixing
VEC
5.472
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.506
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294919
Reference Citation
The crystal structure and related material properties of Tb8Nb11Si16W were obtained from the Materials Project database (MP-ID: mp-3294919, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tb8Nb11Si16W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04976960
_cell_length_b 7.04976961
_cell_length_c 13.05573893
_cell_angle_alpha 89.97057681
_cell_angle_beta 90.02942211
_cell_angle_gamma 90.00593981
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb8Nb11Si16W
_chemical_formula_sum 'Tb8 Nb11 Si16 W1'
_cell_volume 648.86027739
_cell_formula_units_Z 1
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 0.34145559 0.00045690 0.46788117 1.0
Tb Tb1 1 0.49968787 0.84015385 0.71650541 1.0
Tb Tb2 1 0.50195269 0.15940748 0.21840511 1.0
Tb Tb3 1 0.84015385 0.49968787 0.28349459 1.0
Tb Tb4 1 0.15940748 0.50195269 0.78159489 1.0
Tb Tb5 1 0.65935673 0.99841898 0.96762026 1.0
Tb Tb6 1 0.00045690 0.34145559 0.53211883 1.0
Tb Tb7 1 0.99841898 0.65935673 0.03237974 1.0
Nb Nb8 1 0.32798824 0.32798824 0.00000000 1.0
Nb Nb9 1 0.17156325 0.82731438 0.25130604 1.0
Nb Nb10 1 0.82731438 0.17156325 0.74869396 1.0
Nb Nb11 1 0.15274023 0.00813101 0.87382311 1.0
Nb Nb12 1 0.49221772 0.65246073 0.12468565 1.0
Nb Nb13 1 0.50910519 0.34746783 0.62299269 1.0
Nb Nb14 1 0.65246073 0.49221772 0.87531435 1.0
Nb Nb15 1 0.34746783 0.50910519 0.37700731 1.0
Nb Nb16 1 0.84737058 0.99195921 0.37440094 1.0
Nb Nb17 1 0.00813101 0.15274023 0.12617689 1.0
Nb Nb18 1 0.99195921 0.84737058 0.62559906 1.0
Si Si19 1 0.20489467 0.13347509 0.68298816 1.0
Si Si20 1 0.36642101 0.70474646 0.93323584 1.0
Si Si21 1 0.63309641 0.29778480 0.43329246 1.0
Si Si22 1 0.70474646 0.36642101 0.06676416 1.0
Si Si23 1 0.29778480 0.63309641 0.56670754 1.0
Si Si24 1 0.79517197 0.86638899 0.18349434 1.0
Si Si25 1 0.13347509 0.20489467 0.31701184 1.0
Si Si26 1 0.86638899 0.79517197 0.81650566 1.0
Si Si27 1 0.29337554 0.95305940 0.06329168 1.0
Si Si28 1 0.54846911 0.79247978 0.31506324 1.0
Si Si29 1 0.45330738 0.20630958 0.81270909 1.0
Si Si30 1 0.79247978 0.54846911 0.68493676 1.0
Si Si31 1 0.20630958 0.45330738 0.18729091 1.0
Si Si32 1 0.70685254 0.04359087 0.56197419 1.0
Si Si33 1 0.95305940 0.29337554 0.93670832 1.0
Si Si34 1 0.04359087 0.70685254 0.43802581 1.0
W W35 1 0.67137290 0.67137290 0.50000000 1.0
