Hf7Ti4Si16Mo9
High-Entropy Materials HEAMP-ID: mp-3294279 · Space group: P1 (#1)
Basic Information
Formula
Hf7Ti4Si16Mo9
MP-ID
mp-3294279
Elements
4
Sites
36
Density
8.2801
g/cm³
Volume
552.25
ų
Cell a
6.6788
Å
Cell b
6.6788
Å
Cell c
12.3809
Å
α Angle
90.14
°
β Angle
89.94
°
γ Angle
89.62
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 7.14 | 12.3809 | 33.1 | (0,0,1) |
| 13.26 | 6.6786 | 15.8 | (1,0,0) |
| 13.26 | 6.6786 | 6.0 | (0,1,0) |
| 14.31 | 6.1904 | 10.6 | (0,0,2) |
| 15.06 | 5.8840 | 13.7 | (0,1,-1) |
| 15.07 | 5.8805 | 1.4 | (1,0,1) |
| 15.08 | 5.8754 | 11.0 | (1,0,-1) |
| 15.09 | 5.8719 | 19.3 | (0,1,1) |
| 18.73 | 4.7383 | 20.4 | (1,1,0) |
| 18.85 | 4.7068 | 10.5 | (1,-1,0) |
| 19.54 | 4.5424 | 8.0 | (1,0,2) |
| 19.56 | 4.5378 | 14.3 | (1,0,-2) |
| 19.58 | 4.5345 | 1.8 | (0,1,2) |
| 20.06 | 4.4268 | 9.3 | (1,1,-1) |
| 20.07 | 4.4238 | 28.8 | (1,1,1) |
| 20.17 | 4.4032 | 4.2 | (1,-1,1) |
| 20.20 | 4.3960 | 4.3 | (1,-1,-1) |
| 21.53 | 4.1270 | 2.5 | (0,0,3) |
| 23.63 | 3.7645 | 2.3 | (1,1,-2) |
| 23.72 | 3.7513 | 2.4 | (1,-1,2) |
| 23.78 | 3.7423 | 1.7 | (1,-1,-2) |
| 25.34 | 3.5146 | 28.6 | (0,1,-3) |
| 25.36 | 3.5124 | 9.3 | (1,0,3) |
| 25.38 | 3.5091 | 13.2 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.75361
eV/atom
Energy/atom
-21.38803
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3880
eV/atom
Volume/atom
15.34
ų
c/a Ratio
1.8538
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0337
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
1.2695
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5550
J/mol·K
Ω Parameter
0.4488
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.375%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3048
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.192
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9158
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294279
Reference Citation
The crystal structure and related material properties of Hf7Ti4Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3294279, 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…
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Raw CIF Data
# generated using pymatgen
data_Hf7Ti4Si16Mo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67876292
_cell_length_b 6.67876926
_cell_length_c 12.38092416
_cell_angle_alpha 90.14139777
_cell_angle_beta 89.94178542
_cell_angle_gamma 89.61779243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf7Ti4Si16Mo9
_chemical_formula_sum 'Hf7 Ti4 Si16 Mo9'
_cell_volume 552.24820624
_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
Hf Hf0 1 0.00726180 0.33488223 0.21886846 1.0
Hf Hf1 1 0.16032731 0.50170754 0.46787316 1.0
Hf Hf2 1 0.83964504 0.49563871 0.96836007 1.0
Hf Hf3 1 0.50191074 0.16079303 0.53118038 1.0
Hf Hf4 1 0.49608405 0.83948561 0.03229590 1.0
Hf Hf5 1 0.99735723 0.66360702 0.71862537 1.0
Hf Hf6 1 0.33607881 0.00852530 0.78193088 1.0
Ti Ti7 1 0.66118553 0.99333028 0.28217337 1.0
Ti Ti8 1 0.33400361 0.66474944 0.24785869 1.0
Ti Ti9 1 0.66384315 0.33336455 0.75210142 1.0
Ti Ti10 1 0.83136218 0.83256745 0.49947686 1.0
Si Si11 1 0.03925664 0.29315427 0.81463784 1.0
Si Si12 1 0.21784202 0.53154863 0.05928418 1.0
Si Si13 1 0.79589732 0.45765364 0.56380502 1.0
Si Si14 1 0.53211285 0.21793089 0.94182843 1.0
Si Si15 1 0.45983047 0.79860459 0.43343133 1.0
Si Si16 1 0.95962485 0.70528695 0.31377718 1.0
Si Si17 1 0.29884055 0.03977674 0.18637212 1.0
Si Si18 1 0.70249358 0.96156620 0.68606168 1.0
Si Si19 1 0.29045822 0.37088740 0.67523368 1.0
Si Si20 1 0.12483660 0.79954815 0.92909431 1.0
Si Si21 1 0.86400437 0.20377248 0.42452650 1.0
Si Si22 1 0.79844923 0.12308437 0.07327240 1.0
Si Si23 1 0.20716877 0.86882611 0.57166015 1.0
Si Si24 1 0.70906163 0.63279185 0.17909263 1.0
Si Si25 1 0.37464964 0.28843383 0.32445657 1.0
Si Si26 1 0.62830662 0.70858692 0.82184381 1.0
Mo Mo27 1 0.99593204 0.15699664 0.62153228 1.0
Mo Mo28 1 0.33461355 0.51008871 0.86303658 1.0
Mo Mo29 1 0.65842584 0.50651838 0.37564291 1.0
Mo Mo30 1 0.51242156 0.33646678 0.13782642 1.0
Mo Mo31 1 0.50508860 0.65892822 0.62354626 1.0
Mo Mo32 1 0.00697046 0.82934434 0.12576597 1.0
Mo Mo33 1 0.15645561 0.99745857 0.37729322 1.0
Mo Mo34 1 0.82822027 0.00437688 0.87574063 1.0
Mo Mo35 1 0.16998028 0.16971829 0.00049532 1.0
