Ta2Ti17Si16W
高熵材料 HEAMP-ID: mp-3295256 · Space group: C2 (#5)
Basic Information
Formula
Ta2Ti17Si16W
MP-ID
mp-3295256
Elements
4
Sites
36
Density
5.5280
g/cm³
Volume
543.35
ų
Cell a
6.6735
Å
Cell b
6.6735
Å
Cell c
12.2005
Å
α Angle
89.99
°
β Angle
90.01
°
γ Angle
90.03
°
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 |
|---|---|---|---|
| 7.25 | 12.2005 | 32.5 | (0,0,1) |
| 13.27 | 6.6735 | 8.9 | (1,0,0) |
| 13.27 | 6.6735 | 8.9 | (0,1,0) |
| 14.52 | 6.1003 | 6.5 | (0,0,2) |
| 15.13 | 5.8553 | 100.0 | (1,0,-1) |
| 15.13 | 5.8544 | 49.5 | (1,0,1) |
| 18.81 | 4.7178 | 13.9 | (1,1,0) |
| 19.72 | 4.5030 | 27.1 | (1,0,-2) |
| 19.72 | 4.5022 | 26.5 | (1,0,2) |
| 20.17 | 4.4016 | 22.4 | (1,-1,1) |
| 20.18 | 4.4003 | 5.6 | (1,1,1) |
| 21.85 | 4.0668 | 2.9 | (0,0,3) |
| 23.83 | 3.7335 | 10.3 | (1,-1,-2) |
| 23.84 | 3.7325 | 10.7 | (1,-1,2) |
| 23.84 | 3.7319 | 33.5 | (1,1,2) |
| 25.65 | 3.4731 | 11.0 | (1,0,-3) |
| 25.65 | 3.4725 | 12.9 | (1,0,3) |
| 25.65 | 3.4725 | 12.9 | (0,1,-3) |
| 26.72 | 3.3367 | 5.1 | (2,0,0) |
| 26.72 | 3.3367 | 5.1 | (0,2,0) |
| 27.72 | 3.2187 | 14.5 | (2,0,-1) |
| 27.72 | 3.2184 | 1.8 | (2,0,1) |
| 27.72 | 3.2184 | 1.8 | (0,2,-1) |
| 28.98 | 3.0813 | 19.9 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.79263
eV/atom
Energy/atom
-14.92800
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9280
eV/atom
Volume/atom
15.09
ų
c/a Ratio
1.8282
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.472
Element Family
3d-TM
Solute Fraction
0.528
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9748
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1048
J/mol·K
Ω Parameter
0.2419
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.033%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2092
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-65.383
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7032
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295256
Reference Citation
The crystal structure and related material properties of Ta2Ti17Si16W were obtained from the Materials Project database (MP-ID: mp-3295256, 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_Ta2Ti17Si16W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67345414
_cell_length_b 6.67345322
_cell_length_c 12.20051855
_cell_angle_alpha 89.98956991
_cell_angle_beta 90.01043034
_cell_angle_gamma 90.02617608
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Ti17Si16W
_chemical_formula_sum 'Ta2 Ti17 Si16 W1'
_cell_volume 543.34982398
_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
Ta Ta0 1 0.32851770 0.67082589 0.24945937 1.0
Ta Ta1 1 0.67082589 0.32851770 0.75054063 1.0
Ti Ti2 1 0.99569537 0.14997056 0.62190692 1.0
Ti Ti3 1 0.35055149 0.49460275 0.87193896 1.0
Ti Ti4 1 0.64930123 0.50514885 0.37171620 1.0
Ti Ti5 1 0.49460275 0.35055149 0.12806104 1.0
Ti Ti6 1 0.50514885 0.64930123 0.62828380 1.0
Ti Ti7 1 0.00563482 0.84989203 0.12049430 1.0
Ti Ti8 1 0.14997056 0.99569537 0.37809308 1.0
Ti Ti9 1 0.84989203 0.00563482 0.87950570 1.0
Ti Ti10 1 0.00412675 0.34439285 0.21972494 1.0
Ti Ti11 1 0.15767225 0.50431670 0.46915584 1.0
Ti Ti12 1 0.84052559 0.49525548 0.97009387 1.0
Ti Ti13 1 0.50431670 0.15767225 0.53084416 1.0
Ti Ti14 1 0.49525548 0.84052559 0.02990613 1.0
Ti Ti15 1 0.99669675 0.65713059 0.72029439 1.0
Ti Ti16 1 0.34439285 0.00412675 0.78027506 1.0
Ti Ti17 1 0.65713059 0.99669675 0.27970561 1.0
Ti Ti18 1 0.83015770 0.83015770 0.50000000 1.0
Si Si19 1 0.04719007 0.30027778 0.81340076 1.0
Si Si20 1 0.19681079 0.54265212 0.06169471 1.0
Si Si21 1 0.80352004 0.45668335 0.56167141 1.0
Si Si22 1 0.54265212 0.19681079 0.93830529 1.0
Si Si23 1 0.45668335 0.80352004 0.43832859 1.0
Si Si24 1 0.95270191 0.69995080 0.31392053 1.0
Si Si25 1 0.30027778 0.04719007 0.18659924 1.0
Si Si26 1 0.69995080 0.95270191 0.68607947 1.0
Si Si27 1 0.29206178 0.35989973 0.67221919 1.0
Si Si28 1 0.14035224 0.79325812 0.92183887 1.0
Si Si29 1 0.85851554 0.20621235 0.42309937 1.0
Si Si30 1 0.79325812 0.14035224 0.07816113 1.0
Si Si31 1 0.20621235 0.85851554 0.57690063 1.0
Si Si32 1 0.70781907 0.64098267 0.17279907 1.0
Si Si33 1 0.35989973 0.29206178 0.32778081 1.0
Si Si34 1 0.64098267 0.70781907 0.82720093 1.0
W W35 1 0.17068926 0.17068926 0.00000000 1.0
