Zr9Ti8Si16W3
High-Entropy Materials HEAMP-ID: mp-3296265 · Space group: P1 (#1)
Basic Information
Formula
Zr9Ti8Si16W3
MP-ID
mp-3296265
Elements
4
Sites
36
Density
6.3012
g/cm³
Volume
581.04
ų
Cell a
6.8115
Å
Cell b
6.8090
Å
Cell c
12.5279
Å
α Angle
90.16
°
β Angle
89.86
°
γ Angle
89.97
°
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 |
|---|---|---|---|
| 7.06 | 12.5279 | 67.2 | (0,0,1) |
| 13.00 | 6.8115 | 21.1 | (1,0,0) |
| 13.00 | 6.8090 | 17.9 | (0,1,0) |
| 14.14 | 6.2639 | 12.2 | (0,0,2) |
| 14.79 | 5.9903 | 37.6 | (1,0,1) |
| 14.79 | 5.9894 | 42.8 | (0,1,-1) |
| 14.82 | 5.9781 | 21.4 | (1,0,-1) |
| 14.83 | 5.9755 | 19.9 | (0,1,1) |
| 18.42 | 4.8168 | 3.0 | (1,1,0) |
| 18.43 | 4.8143 | 9.3 | (1,-1,0) |
| 19.23 | 4.6163 | 6.3 | (1,0,2) |
| 19.23 | 4.6163 | 14.6 | (0,1,-2) |
| 19.27 | 4.6051 | 16.5 | (1,0,-2) |
| 19.28 | 4.6036 | 8.2 | (0,1,2) |
| 19.73 | 4.4994 | 11.6 | (1,-1,1) |
| 19.74 | 4.4963 | 17.0 | (1,1,-1) |
| 19.75 | 4.4956 | 21.0 | (1,1,1) |
| 19.78 | 4.4884 | 74.4 | (1,-1,-1) |
| 21.28 | 4.1760 | 2.9 | (0,0,3) |
| 23.26 | 3.8239 | 19.7 | (1,-1,2) |
| 23.29 | 3.8188 | 28.6 | (1,1,-2) |
| 23.30 | 3.8180 | 20.8 | (1,1,2) |
| 23.35 | 3.8104 | 11.0 | (1,-1,-2) |
| 25.04 | 3.5563 | 10.0 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.90992
eV/atom
Energy/atom
-17.65253
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6525
eV/atom
Volume/atom
16.14
ų
c/a Ratio
1.8392
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.3442
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.374%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3062
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-60.932
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-3296265
Reference Citation
The crystal structure and related material properties of Zr9Ti8Si16W3 were obtained from the Materials Project database (MP-ID: mp-3296265, 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_Zr9Ti8Si16W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81153304
_cell_length_b 6.80898691
_cell_length_c 12.52793487
_cell_angle_alpha 90.15866620
_cell_angle_beta 89.86027764
_cell_angle_gamma 89.96995301
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr9Ti8Si16W3
_chemical_formula_sum 'Zr9 Ti8 Si16 W3'
_cell_volume 581.03706318
_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
Zr Zr0 1 0.15154747 0.00173889 0.87283602 1.0
Zr Zr1 1 0.00252779 0.65812763 0.03246598 1.0
Zr Zr2 1 0.99680601 0.34301435 0.52991440 1.0
Zr Zr3 1 0.65727628 0.00269821 0.96966858 1.0
Zr Zr4 1 0.15681169 0.49769287 0.78057866 1.0
Zr Zr5 1 0.84234655 0.50218643 0.28048315 1.0
Zr Zr6 1 0.49896394 0.15812677 0.22045881 1.0
Zr Zr7 1 0.50090635 0.84143604 0.71804878 1.0
Zr Zr8 1 0.34194488 0.99826799 0.46794011 1.0
Ti Ti9 1 0.34708910 0.50520357 0.37593109 1.0
Ti Ti10 1 0.84835366 0.99538330 0.37225130 1.0
Ti Ti11 1 0.00624200 0.15185798 0.12681979 1.0
Ti Ti12 1 0.99416163 0.84914229 0.62747657 1.0
Ti Ti13 1 0.65285232 0.49288726 0.87765378 1.0
Ti Ti14 1 0.50511529 0.34902117 0.62256430 1.0
Ti Ti15 1 0.49637739 0.65081999 0.12431898 1.0
Ti Ti16 1 0.66988486 0.67097468 0.49962288 1.0
Si Si17 1 0.04536461 0.70649332 0.43625911 1.0
Si Si18 1 0.95155900 0.30043062 0.93741039 1.0
Si Si19 1 0.70536185 0.04657591 0.56295838 1.0
Si Si20 1 0.20693305 0.45375784 0.18666379 1.0
Si Si21 1 0.79320735 0.54512413 0.68451322 1.0
Si Si22 1 0.45927602 0.20853560 0.81196494 1.0
Si Si23 1 0.54623769 0.79341402 0.31478569 1.0
Si Si24 1 0.29801258 0.95273432 0.06829315 1.0
Si Si25 1 0.85671518 0.78816949 0.82071495 1.0
Si Si26 1 0.13327966 0.20723238 0.32284327 1.0
Si Si27 1 0.79342935 0.86734714 0.17792981 1.0
Si Si28 1 0.29223340 0.63446937 0.57097639 1.0
Si Si29 1 0.70711173 0.36595596 0.07407632 1.0
Si Si30 1 0.63369422 0.29402033 0.42783872 1.0
Si Si31 1 0.36944175 0.69839418 0.93013562 1.0
Si Si32 1 0.20824395 0.13628176 0.67263051 1.0
W W33 1 0.82740237 0.17392434 0.74914541 1.0
W W34 1 0.17143222 0.82927614 0.25051621 1.0
W W35 1 0.33185576 0.32927975 0.00130996 1.0
