Y8Ta9Si16W3
High-Entropy Materials HEAMP-ID: mp-3294425 · Space group: P1 (#1)
Basic Information
Formula
Y8Ta9Si16W3
MP-ID
mp-3294425
Elements
4
Sites
36
Density
8.8162
g/cm³
Volume
629.22
ų
Cell a
6.9733
Å
Cell b
6.9752
Å
Cell c
12.9361
Å
α Angle
89.88
°
β Angle
90.06
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 14.41 | 6.1448 | 29.8 | (0,1,1) |
| 14.42 | 6.1409 | 30.4 | (1,0,-1) |
| 14.44 | 6.1357 | 30.2 | (1,0,1) |
| 14.44 | 6.1343 | 29.8 | (0,1,-1) |
| 17.99 | 4.9320 | 55.7 | (1,-1,0) |
| 17.99 | 4.9311 | 56.2 | (1,1,0) |
| 18.69 | 4.7476 | 8.0 | (0,1,2) |
| 18.70 | 4.7446 | 8.1 | (1,0,-2) |
| 18.72 | 4.7398 | 8.1 | (1,0,2) |
| 18.73 | 4.7380 | 8.2 | (0,1,-2) |
| 19.25 | 4.6117 | 9.9 | (1,-1,-1) |
| 19.26 | 4.6088 | 9.9 | (1,1,1) |
| 19.27 | 4.6066 | 9.3 | (1,1,-1) |
| 19.27 | 4.6051 | 9.6 | (1,-1,1) |
| 22.65 | 3.9260 | 16.1 | (1,-1,-2) |
| 22.67 | 3.9229 | 15.7 | (1,1,2) |
| 22.68 | 3.9201 | 16.7 | (1,1,-2) |
| 22.70 | 3.9178 | 16.5 | (1,-1,2) |
| 24.24 | 3.6711 | 2.0 | (0,1,3) |
| 24.26 | 3.6691 | 1.9 | (1,0,-3) |
| 24.28 | 3.6659 | 1.6 | (1,0,3) |
| 24.29 | 3.6644 | 1.7 | (0,1,-3) |
| 25.54 | 3.4876 | 2.1 | (0,2,0) |
| 25.55 | 3.4867 | 2.1 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.74057
eV/atom
Energy/atom
-25.58276
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5828
eV/atom
Volume/atom
17.48
ų
c/a Ratio
1.8551
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
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
0.5354
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.482%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3393
smaller = more stable mixing
VEC
4.194
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.194
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-3294425
Reference Citation
The crystal structure and related material properties of Y8Ta9Si16W3 were obtained from the Materials Project database (MP-ID: mp-3294425, 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_Y8Ta9Si16W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97334018
_cell_length_b 6.97518886
_cell_length_c 12.93613092
_cell_angle_alpha 89.88320966
_cell_angle_beta 90.05732536
_cell_angle_gamma 90.00995967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y8Ta9Si16W3
_chemical_formula_sum 'Y8 Ta9 Si16 W3'
_cell_volume 629.21649490
_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
Y Y0 1 0.99932542 0.66165579 0.03059612 1.0
Y Y1 1 0.00116740 0.33765230 0.53252164 1.0
Y Y2 1 0.33983639 0.99974877 0.46869678 1.0
Y Y3 1 0.16245432 0.50055217 0.78139055 1.0
Y Y4 1 0.83721409 0.49860050 0.28124808 1.0
Y Y5 1 0.49942131 0.16083010 0.21750098 1.0
Y Y6 1 0.49986320 0.83975783 0.71939741 1.0
Y Y7 1 0.66023610 0.99988349 0.96843856 1.0
Ta Ta8 1 0.66887945 0.66776316 0.50016292 1.0
Ta Ta9 1 0.16825321 0.82881521 0.24896181 1.0
Ta Ta10 1 0.33020201 0.33246964 0.99960979 1.0
Ta Ta11 1 0.99334673 0.84457356 0.62617356 1.0
Ta Ta12 1 0.00599790 0.15491607 0.12614233 1.0
Ta Ta13 1 0.84231649 0.99040881 0.37401833 1.0
Ta Ta14 1 0.34536408 0.50593983 0.37616589 1.0
Ta Ta15 1 0.65534598 0.49448367 0.87619582 1.0
Ta Ta16 1 0.83224835 0.16945515 0.75014371 1.0
Si Si17 1 0.04351182 0.70441717 0.43702616 1.0
Si Si18 1 0.63147618 0.29511973 0.43386464 1.0
Si Si19 1 0.36803155 0.70784413 0.93226573 1.0
Si Si20 1 0.20749144 0.13098272 0.68297602 1.0
Si Si21 1 0.29965948 0.62806133 0.56842950 1.0
Si Si22 1 0.70138434 0.37300248 0.06757670 1.0
Si Si23 1 0.79118596 0.86685176 0.18121482 1.0
Si Si24 1 0.13090470 0.20324013 0.31764215 1.0
Si Si25 1 0.95903995 0.29182263 0.93696088 1.0
Si Si26 1 0.70569142 0.04423106 0.56387900 1.0
Si Si27 1 0.20670476 0.45858438 0.18668800 1.0
Si Si28 1 0.79204401 0.54103654 0.68713055 1.0
Si Si29 1 0.45765139 0.20712084 0.81286198 1.0
Si Si30 1 0.54085514 0.79313383 0.31165013 1.0
Si Si31 1 0.29322245 0.95749884 0.06228763 1.0
Si Si32 1 0.87333946 0.79906016 0.81804074 1.0
W W33 1 0.50894117 0.34190208 0.62488777 1.0
W W34 1 0.48774886 0.65789258 0.12327926 1.0
W W35 1 0.15964552 0.01068857 0.87397707 1.0
