Tb8Ti9Si16W3
高熵材料 HEAMP-ID: mp-3293150 · Space group: C2 (#5)
Basic Information
Formula
Tb8Ti9Si16W3
MP-ID
mp-3293150
Elements
4
Sites
36
Density
7.1176
g/cm³
Volume
630.64
ų
Cell a
6.9924
Å
Cell b
6.9924
Å
Cell c
12.8983
Å
α Angle
90.04
°
β Angle
89.96
°
γ Angle
89.90
°
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 |
|---|---|---|---|
| 6.85 | 12.8983 | 15.6 | (0,0,1) |
| 12.66 | 6.9923 | 8.3 | (1,0,0) |
| 13.73 | 6.4492 | 3.5 | (0,0,2) |
| 14.40 | 6.1489 | 14.1 | (1,0,1) |
| 14.41 | 6.1454 | 2.4 | (1,0,-1) |
| 17.92 | 4.9488 | 6.3 | (1,1,0) |
| 17.96 | 4.9399 | 19.8 | (1,-1,0) |
| 18.71 | 4.7423 | 2.7 | (1,0,2) |
| 18.72 | 4.7391 | 2.6 | (1,0,-2) |
| 19.21 | 4.6204 | 48.2 | (1,1,1) |
| 19.23 | 4.6146 | 21.4 | (1,-1,1) |
| 19.25 | 4.6116 | 49.5 | (1,-1,-1) |
| 20.66 | 4.2994 | 1.1 | (0,0,3) |
| 22.65 | 3.9261 | 15.0 | (1,1,2) |
| 22.66 | 3.9235 | 4.5 | (1,-1,2) |
| 22.68 | 3.9198 | 5.1 | (1,-1,-2) |
| 24.29 | 3.6636 | 2.9 | (1,0,3) |
| 24.31 | 3.6614 | 2.0 | (1,0,-3) |
| 25.48 | 3.4962 | 1.2 | (2,0,0) |
| 26.41 | 3.3750 | 2.0 | (2,0,1) |
| 26.42 | 3.3738 | 3.5 | (2,0,-1) |
| 27.48 | 3.2456 | 6.9 | (1,1,3) |
| 27.49 | 3.2447 | 10.7 | (1,-1,3) |
| 27.52 | 3.2416 | 2.3 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.80138
eV/atom
Energy/atom
-19.15512
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1551
eV/atom
Volume/atom
17.52
ų
c/a Ratio
1.8446
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8292
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.5483
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.364%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3736
smaller = more stable mixing
VEC
5.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.056
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293150
Reference Citation
The crystal structure and related material properties of Tb8Ti9Si16W3 were obtained from the Materials Project database (MP-ID: mp-3293150, 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_Tb8Ti9Si16W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99234986
_cell_length_b 6.99234986
_cell_length_c 12.89834001
_cell_angle_alpha 90.03898165
_cell_angle_beta 89.96101835
_cell_angle_gamma 89.89669388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb8Ti9Si16W3
_chemical_formula_sum 'Tb8 Ti9 Si16 W3'
_cell_volume 630.63666042
_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 0.33887990 0.00080089 0.46670574 1.0
Tb Tb1 1 0.49839780 0.83987525 0.71839626 1.0
Tb Tb2 1 0.50004786 0.15986079 0.21641087 1.0
Tb Tb3 1 0.83987525 0.49839780 0.28160374 1.0
Tb Tb4 1 0.15986079 0.50004786 0.78358913 1.0
Tb Tb5 1 0.66082677 0.00026642 0.96714743 1.0
Tb Tb6 1 0.00080089 0.33887990 0.53329426 1.0
Tb Tb7 1 0.00026642 0.66082677 0.03285257 1.0
Ti Ti8 1 0.67267827 0.67267827 0.50000000 1.0
Ti Ti9 1 0.15377985 0.01021528 0.87727097 1.0
Ti Ti10 1 0.48934193 0.65460023 0.12678169 1.0
Ti Ti11 1 0.51003018 0.34493863 0.62948670 1.0
Ti Ti12 1 0.65460023 0.48934193 0.87321831 1.0
Ti Ti13 1 0.34493863 0.51003018 0.37051330 1.0
Ti Ti14 1 0.84784885 0.99095876 0.37606987 1.0
Ti Ti15 1 0.01021528 0.15377985 0.12272903 1.0
Ti Ti16 1 0.99095876 0.84784885 0.62393013 1.0
Si Si17 1 0.19890885 0.12942741 0.68595580 1.0
Si Si18 1 0.37164549 0.69884780 0.93567029 1.0
Si Si19 1 0.62913220 0.29856830 0.43594025 1.0
Si Si20 1 0.69884780 0.37164549 0.06432971 1.0
Si Si21 1 0.29856830 0.62913220 0.56405975 1.0
Si Si22 1 0.80083866 0.87128657 0.18559850 1.0
Si Si23 1 0.12942741 0.19890885 0.31404420 1.0
Si Si24 1 0.87128657 0.80083866 0.81440150 1.0
Si Si25 1 0.29147732 0.95334410 0.06443581 1.0
Si Si26 1 0.54656462 0.79142080 0.31423060 1.0
Si Si27 1 0.45261393 0.20859256 0.81582768 1.0
Si Si28 1 0.79142080 0.54656462 0.68576940 1.0
Si Si29 1 0.20859256 0.45261393 0.18417232 1.0
Si Si30 1 0.70818472 0.04824708 0.56631755 1.0
Si Si31 1 0.95334410 0.29147732 0.93556419 1.0
Si Si32 1 0.04824708 0.70818472 0.43368245 1.0
W W33 1 0.32635320 0.32635320 0.00000000 1.0
W W34 1 0.17427652 0.82692021 0.24862883 1.0
W W35 1 0.82692021 0.17427652 0.75137117 1.0
