Zr16Ta3NbSi16
High-Entropy Materials HEAMP-ID: mp-3296175 · Space group: C2 (#5)
Basic Information
Formula
Zr16Ta3NbSi16
MP-ID
mp-3296175
Elements
4
Sites
36
Density
6.5889
g/cm³
Volume
641.32
ų
Cell a
7.0396
Å
Cell b
7.0396
Å
Cell c
12.9413
Å
α Angle
90.00
°
β Angle
90.00
°
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 |
|---|---|---|---|
| 6.83 | 12.9413 | 8.3 | (0,0,1) |
| 12.57 | 7.0396 | 4.6 | (1,0,0) |
| 13.69 | 6.4706 | 1.9 | (0,0,2) |
| 14.32 | 6.1840 | 45.5 | (1,0,1) |
| 14.32 | 6.1838 | 14.4 | (0,1,1) |
| 14.32 | 6.1838 | 14.4 | (1,0,-1) |
| 17.82 | 4.9763 | 6.4 | (1,1,0) |
| 18.63 | 4.7640 | 9.7 | (1,0,2) |
| 18.63 | 4.7638 | 4.8 | (0,1,2) |
| 18.63 | 4.7638 | 4.8 | (1,0,-2) |
| 19.10 | 4.6470 | 8.1 | (1,-1,-1) |
| 19.11 | 4.6448 | 3.2 | (1,1,1) |
| 22.53 | 3.9462 | 9.8 | (1,-1,2) |
| 22.53 | 3.9460 | 9.9 | (1,-1,-2) |
| 22.54 | 3.9447 | 12.3 | (1,1,2) |
| 22.54 | 3.9447 | 12.3 | (1,1,-2) |
| 24.20 | 3.6782 | 2.2 | (1,0,3) |
| 24.20 | 3.6781 | 2.8 | (0,1,3) |
| 24.20 | 3.6781 | 2.8 | (1,0,-3) |
| 26.24 | 3.3965 | 2.2 | (2,0,1) |
| 26.24 | 3.3964 | 1.9 | (0,2,1) |
| 26.24 | 3.3964 | 1.9 | (2,0,-1) |
| 27.35 | 3.2604 | 23.1 | (1,-1,3) |
| 27.36 | 3.2603 | 12.4 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.94384
eV/atom
Energy/atom
-19.69069
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6907
eV/atom
Volume/atom
17.81
ų
c/a Ratio
1.8383
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0051
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
Zr · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0274
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5422
J/mol·K
Ω Parameter
0.2864
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.646%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2706
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-61.037
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7411
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296175
Reference Citation
The crystal structure and related material properties of Zr16Ta3NbSi16 were obtained from the Materials Project database (MP-ID: mp-3296175, 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_Zr16Ta3NbSi16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03963354
_cell_length_b 7.03963453
_cell_length_c 12.94125418
_cell_angle_alpha 90.00178205
_cell_angle_beta 89.99818870
_cell_angle_gamma 90.03309287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr16Ta3NbSi16
_chemical_formula_sum 'Zr16 Ta3 Nb1 Si16'
_cell_volume 641.32247356
_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 0.35494820 0.50285851 0.37620497 1.0
Zr Zr1 1 0.85454097 0.99662287 0.37377152 1.0
Zr Zr2 1 0.00288248 0.14557648 0.12619467 1.0
Zr Zr3 1 0.99662387 0.85454197 0.62622848 1.0
Zr Zr4 1 0.64557897 0.49713957 0.87648723 1.0
Zr Zr5 1 0.50285751 0.35494920 0.62379503 1.0
Zr Zr6 1 0.49713657 0.64557897 0.12351177 1.0
Zr Zr7 1 0.14557948 0.00288248 0.87380533 1.0
Zr Zr8 1 0.00067646 0.65116266 0.03413916 1.0
Zr Zr9 1 0.99931107 0.34873296 0.53409594 1.0
Zr Zr10 1 0.65116466 0.00067546 0.96586184 1.0
Zr Zr11 1 0.15143080 0.49927558 0.78440844 1.0
Zr Zr12 1 0.84893737 0.50035319 0.28391023 1.0
Zr Zr13 1 0.49927458 0.15142880 0.21559156 1.0
Zr Zr14 1 0.50035519 0.84893637 0.71608877 1.0
Zr Zr15 1 0.34873396 0.99930907 0.46590406 1.0
Ta Ta16 1 0.82429622 0.17569851 0.75024738 1.0
Ta Ta17 1 0.17569751 0.82429722 0.24975262 1.0
Ta Ta18 1 0.32427374 0.32427474 0.00000100 1.0
Nb Nb19 1 0.67561598 0.67561798 0.50000000 1.0
Si Si20 1 0.05057960 0.70020003 0.43561249 1.0
Si Si21 1 0.95073107 0.29995995 0.93586227 1.0
Si Si22 1 0.70019903 0.05057960 0.56438651 1.0
Si Si23 1 0.20010706 0.45073798 0.18579272 1.0
Si Si24 1 0.80064338 0.54884201 0.68655201 1.0
Si Si25 1 0.45073898 0.20010606 0.81420728 1.0
Si Si26 1 0.54884101 0.80064538 0.31344799 1.0
Si Si27 1 0.29995895 0.95073107 0.06413773 1.0
Si Si28 1 0.85220662 0.79773946 0.82060780 1.0
Si Si29 1 0.14768641 0.20234337 0.32054272 1.0
Si Si30 1 0.79773946 0.85220662 0.17939320 1.0
Si Si31 1 0.29621267 0.64729889 0.57084907 1.0
Si Si32 1 0.70246122 0.35233667 0.07057648 1.0
Si Si33 1 0.64729789 0.29621167 0.42915093 1.0
Si Si34 1 0.35233767 0.70246122 0.92942352 1.0
Si Si35 1 0.20234437 0.14768741 0.67945728 1.0
