Tb8Ti3Si16Mo9
High-Entropy Materials HEAMP-ID: mp-3294405 · Space group: C2 (#5)
Basic Information
Formula
Tb8Ti3Si16Mo9
MP-ID
mp-3294405
Elements
4
Sites
36
Density
7.4113
g/cm³
Volume
611.19
ų
Cell a
6.9113
Å
Cell b
6.9113
Å
Cell c
12.7954
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
89.75
°
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 |
|---|---|---|---|
| 6.91 | 12.7954 | 3.1 | (0,0,1) |
| 12.81 | 6.9113 | 1.5 | (1,0,0) |
| 14.56 | 6.0818 | 4.2 | (1,0,1) |
| 14.57 | 6.0800 | 8.1 | (1,0,-1) |
| 18.11 | 4.8977 | 7.5 | (1,1,0) |
| 18.19 | 4.8764 | 3.2 | (1,-1,0) |
| 18.90 | 4.6958 | 4.3 | (1,0,2) |
| 18.91 | 4.6941 | 4.5 | (1,0,-2) |
| 19.41 | 4.5741 | 10.2 | (1,1,1) |
| 19.48 | 4.5575 | 1.5 | (1,-1,1) |
| 19.48 | 4.5559 | 4.6 | (1,-1,-1) |
| 24.52 | 3.6302 | 18.9 | (1,0,3) |
| 24.53 | 3.6290 | 13.9 | (1,0,-3) |
| 25.78 | 3.4556 | 15.6 | (2,0,0) |
| 26.72 | 3.3364 | 28.8 | (2,0,1) |
| 26.72 | 3.3358 | 32.5 | (2,0,-1) |
| 27.74 | 3.2165 | 24.0 | (1,1,3) |
| 27.78 | 3.2112 | 12.1 | (1,-1,3) |
| 27.80 | 3.2096 | 7.6 | (1,-1,-3) |
| 27.89 | 3.1988 | 5.1 | (0,0,4) |
| 29.37 | 3.0409 | 40.2 | (2,0,2) |
| 29.38 | 3.0400 | 47.5 | (2,0,-2) |
| 29.69 | 3.0095 | 10.3 | (2,1,1) |
| 29.69 | 3.0093 | 20.9 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.76080
eV/atom
Energy/atom
-19.19560
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1956
eV/atom
Volume/atom
16.98
ų
c/a Ratio
1.8514
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0052
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
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
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.8625
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.333%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3867
smaller = more stable mixing
VEC
5.611
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.037
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-3294405
Reference Citation
The crystal structure and related material properties of Tb8Ti3Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3294405, 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_Tb8Ti3Si16Mo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91134123
_cell_length_b 6.91134123
_cell_length_c 12.79536425
_cell_angle_alpha 90.02060322
_cell_angle_beta 89.97939678
_cell_angle_gamma 89.74974058
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb8Ti3Si16Mo9
_chemical_formula_sum 'Tb8 Ti3 Si16 Mo9'
_cell_volume 611.18561778
_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 0.33886328 0.00201586 0.46851697 1.0
Tb Tb1 1 0.49758854 0.83879702 0.71884870 1.0
Tb Tb2 1 0.49965445 0.16245945 0.21710647 1.0
Tb Tb3 1 0.83879702 0.49758854 0.28115130 1.0
Tb Tb4 1 0.16245945 0.49965445 0.78289353 1.0
Tb Tb5 1 0.65968821 0.00007788 0.96870331 1.0
Tb Tb6 1 0.00201586 0.33886328 0.53148303 1.0
Tb Tb7 1 0.00007788 0.65968821 0.03129669 1.0
Ti Ti8 1 0.16924494 0.83224729 0.24866307 1.0
Ti Ti9 1 0.83224729 0.16924494 0.75133693 1.0
Ti Ti10 1 0.66766506 0.66766506 0.50000000 1.0
Si Si11 1 0.20179709 0.12760509 0.68451616 1.0
Si Si12 1 0.37554734 0.69759489 0.93511175 1.0
Si Si13 1 0.62716301 0.29782638 0.43452404 1.0
Si Si14 1 0.69759489 0.37554734 0.06488825 1.0
Si Si15 1 0.29782638 0.62716301 0.56547596 1.0
Si Si16 1 0.79672671 0.87320490 0.18509440 1.0
Si Si17 1 0.12760509 0.20179709 0.31548384 1.0
Si Si18 1 0.87320490 0.79672671 0.81490560 1.0
Si Si19 1 0.28644955 0.96428396 0.06125825 1.0
Si Si20 1 0.53900033 0.79015104 0.31286799 1.0
Si Si21 1 0.45905415 0.21173583 0.81469401 1.0
Si Si22 1 0.79015104 0.53900033 0.68713201 1.0
Si Si23 1 0.21173583 0.45905415 0.18530599 1.0
Si Si24 1 0.71108837 0.03960888 0.56272752 1.0
Si Si25 1 0.96428396 0.28644955 0.93874175 1.0
Si Si26 1 0.03960888 0.71108837 0.43727248 1.0
Mo Mo27 1 0.33151372 0.33151372 0.00000000 1.0
Mo Mo28 1 0.15666745 0.00254061 0.87276140 1.0
Mo Mo29 1 0.49464815 0.66651052 0.12507483 1.0
Mo Mo30 1 0.50692763 0.34079757 0.62436125 1.0
Mo Mo31 1 0.66651052 0.49464815 0.87492517 1.0
Mo Mo32 1 0.34079757 0.50692763 0.37563875 1.0
Mo Mo33 1 0.84054047 0.99271537 0.37391089 1.0
Mo Mo34 1 0.00254061 0.15666745 0.12723860 1.0
Mo Mo35 1 0.99271537 0.84054047 0.62608911 1.0
