Dy8Ta3Si16W9
高熵材料 HEAMP-ID: mp-3293605 · Space group: C2 (#5)
Basic Information
Formula
Dy8Ta3Si16W9
MP-ID
mp-3293605
Elements
4
Sites
36
Density
10.8044
g/cm³
Volume
606.59
ų
Cell a
6.8810
Å
Cell b
6.8810
Å
Cell c
12.8114
Å
α Angle
89.97
°
β Angle
90.03
°
γ Angle
89.80
°
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 |
|---|---|---|---|
| 14.61 | 6.0631 | 7.4 | (1,0,-1) |
| 14.62 | 6.0607 | 8.0 | (1,0,1) |
| 18.20 | 4.8741 | 4.6 | (1,1,0) |
| 18.27 | 4.8571 | 4.4 | (1,-1,0) |
| 18.92 | 4.6896 | 1.4 | (1,0,-2) |
| 18.93 | 4.6874 | 1.2 | (1,0,2) |
| 22.93 | 3.8789 | 12.9 | (1,1,2) |
| 22.97 | 3.8716 | 6.0 | (1,-1,-2) |
| 22.99 | 3.8691 | 5.8 | (1,-1,2) |
| 25.90 | 3.4405 | 4.3 | (2,0,0) |
| 26.83 | 3.3231 | 15.6 | (2,0,-1) |
| 26.83 | 3.3223 | 15.6 | (2,0,1) |
| 27.77 | 3.2120 | 64.7 | (1,1,3) |
| 27.81 | 3.2082 | 32.5 | (1,-1,-3) |
| 27.83 | 3.2061 | 30.2 | (1,-1,3) |
| 28.98 | 3.0815 | 7.2 | (2,1,0) |
| 29.06 | 3.0730 | 5.5 | (2,-1,0) |
| 29.46 | 3.0316 | 67.9 | (2,0,-2) |
| 29.48 | 3.0304 | 66.3 | (2,0,2) |
| 29.82 | 2.9962 | 8.8 | (2,1,-1) |
| 29.82 | 2.9962 | 8.8 | (1,2,1) |
| 29.82 | 2.9959 | 20.6 | (2,1,1) |
| 29.90 | 2.9886 | 19.2 | (2,-1,-1) |
| 29.91 | 2.9878 | 20.9 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.61709
eV/atom
Energy/atom
-28.51488
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.5149
eV/atom
Volume/atom
16.85
ų
c/a Ratio
1.8619
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
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
1.1708
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.320%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4052
smaller = more stable mixing
VEC
5.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.574
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-3293605
Reference Citation
The crystal structure and related material properties of Dy8Ta3Si16W9 were obtained from the Materials Project database (MP-ID: mp-3293605, 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_Dy8Ta3Si16W9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88097065
_cell_length_b 6.88097055
_cell_length_c 12.81137524
_cell_angle_alpha 89.97296559
_cell_angle_beta 90.02703686
_cell_angle_gamma 89.80045266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy8Ta3Si16W9
_chemical_formula_sum 'Dy8 Ta3 Si16 W9'
_cell_volume 606.58605981
_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
Dy Dy0 1 0.00122287 0.66420384 0.03102060 1.0
Dy Dy1 1 0.99758954 0.33688939 0.53090742 1.0
Dy Dy2 1 0.66420384 0.00122287 0.96897940 1.0
Dy Dy3 1 0.16465129 0.49923971 0.78015211 1.0
Dy Dy4 1 0.83460414 0.50302050 0.28213507 1.0
Dy Dy5 1 0.49923971 0.16465129 0.21984789 1.0
Dy Dy6 1 0.50302050 0.83460414 0.71786493 1.0
Dy Dy7 1 0.33688939 0.99758954 0.46909258 1.0
Ta Ta8 1 0.83159764 0.16648454 0.74825791 1.0
Ta Ta9 1 0.16648454 0.83159764 0.25174209 1.0
Ta Ta10 1 0.33337048 0.33337048 0.00000000 1.0
Si Si11 1 0.03236152 0.71133341 0.43947908 1.0
Si Si12 1 0.96193874 0.29214438 0.93682581 1.0
Si Si13 1 0.71133341 0.03236152 0.56052092 1.0
Si Si14 1 0.20802077 0.46249920 0.18673794 1.0
Si Si15 1 0.79017071 0.53944452 0.68534447 1.0
Si Si16 1 0.46249920 0.20802077 0.81326206 1.0
Si Si17 1 0.53944452 0.79017071 0.31465553 1.0
Si Si18 1 0.29214438 0.96193874 0.06317419 1.0
Si Si19 1 0.79484416 0.87519521 0.18290339 1.0
Si Si20 1 0.30078552 0.62196573 0.56603470 1.0
Si Si21 1 0.70520244 0.37505268 0.06740286 1.0
Si Si22 1 0.62196573 0.30078552 0.43396530 1.0
Si Si23 1 0.37505268 0.70520244 0.93259714 1.0
Si Si24 1 0.12355152 0.20630036 0.31712099 1.0
Si Si25 1 0.20630036 0.12355152 0.68287901 1.0
Si Si26 1 0.87519521 0.79484416 0.81709661 1.0
W W27 1 0.33027479 0.50663400 0.37457559 1.0
W W28 1 0.83696421 0.99814297 0.37259588 1.0
W W29 1 0.00663792 0.16237669 0.12546105 1.0
W W30 1 0.99814297 0.83696421 0.62740412 1.0
W W31 1 0.50663400 0.33027479 0.62542441 1.0
W W32 1 0.16237669 0.00663792 0.87453895 1.0
W W33 1 0.66674144 0.66674144 0.50000000 1.0
W W34 1 0.49528720 0.66325897 0.12440830 1.0
W W35 1 0.66325897 0.49528720 0.87559170 1.0
