Zr8Nb12CuSi15
高熵材料 HEAMP-ID: mp-3295067 · Space group: P1 (#1)
Basic Information
Formula
Zr8Nb12CuSi15
MP-ID
mp-3295067
Elements
4
Sites
36
Density
6.4100
g/cm³
Volume
603.47
ų
Cell a
6.8986
Å
Cell b
6.8839
Å
Cell c
12.7076
Å
α Angle
90.03
°
β Angle
90.05
°
γ Angle
89.96
°
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 |
|---|---|---|---|
| 6.96 | 12.7076 | 4.1 | (0,0,1) |
| 12.86 | 6.8839 | 1.2 | (0,1,0) |
| 14.60 | 6.0651 | 2.1 | (1,0,-1) |
| 14.62 | 6.0605 | 8.3 | (1,0,1) |
| 14.63 | 6.0540 | 8.9 | (0,1,-1) |
| 14.64 | 6.0516 | 9.9 | (0,1,1) |
| 18.20 | 4.8743 | 4.5 | (1,1,0) |
| 18.21 | 4.8713 | 3.0 | (1,-1,0) |
| 19.01 | 4.6679 | 2.5 | (0,1,2) |
| 22.99 | 3.8692 | 3.1 | (1,1,-2) |
| 23.00 | 3.8665 | 2.0 | (1,-1,-2) |
| 23.01 | 3.8656 | 6.9 | (1,1,2) |
| 23.01 | 3.8653 | 4.7 | (1,-1,2) |
| 25.83 | 3.4493 | 6.2 | (2,0,0) |
| 25.89 | 3.4419 | 2.5 | (0,2,0) |
| 26.77 | 3.3296 | 9.4 | (2,0,-1) |
| 26.79 | 3.3281 | 7.0 | (2,0,1) |
| 26.83 | 3.3226 | 11.1 | (0,2,-1) |
| 26.84 | 3.3218 | 6.6 | (0,2,1) |
| 27.89 | 3.1988 | 26.9 | (1,1,-3) |
| 27.91 | 3.1969 | 22.0 | (1,-1,-3) |
| 27.92 | 3.1959 | 26.5 | (1,-1,3) |
| 27.92 | 3.1957 | 26.3 | (1,1,3) |
| 28.09 | 3.1769 | 1.1 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.87692
eV/atom
Energy/atom
-18.13415
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1342
eV/atom
Volume/atom
16.76
ų
c/a Ratio
1.8421
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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 · 0.417
Element Family
Metalloid-Nonmetal
Solute Fraction
0.583
Interstitial Fraction
0.417
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6839
J/mol·K
Ω Parameter
0.3967
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.964%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2254
smaller = more stable mixing
VEC
4.528
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.003
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295067
Reference Citation
The crystal structure and related material properties of Zr8Nb12CuSi15 were obtained from the Materials Project database (MP-ID: mp-3295067, 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_Zr8Nb12CuSi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89856111
_cell_length_b 6.88387658
_cell_length_c 12.70758054
_cell_angle_alpha 90.02718103
_cell_angle_beta 90.05283124
_cell_angle_gamma 89.96425536
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr8Nb12CuSi15
_chemical_formula_sum 'Zr8 Nb12 Cu1 Si15'
_cell_volume 603.46785879
_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 0.00150659 0.65874777 0.03157306 1.0
Zr Zr1 1 0.99802740 0.33994963 0.53162202 1.0
Zr Zr2 1 0.65890155 0.00112631 0.96853490 1.0
Zr Zr3 1 0.15898546 0.49772890 0.78234067 1.0
Zr Zr4 1 0.84002714 0.50235532 0.28187828 1.0
Zr Zr5 1 0.49840837 0.15902486 0.21780150 1.0
Zr Zr6 1 0.49959042 0.83976303 0.71715211 1.0
Zr Zr7 1 0.34363874 0.00021612 0.46832392 1.0
Nb Nb8 1 0.35309266 0.50279933 0.37549821 1.0
Nb Nb9 1 0.84719431 0.99588365 0.37287513 1.0
Nb Nb10 1 0.00396929 0.15220902 0.12681508 1.0
Nb Nb11 1 0.99504402 0.84749614 0.62907071 1.0
Nb Nb12 1 0.65191349 0.49539234 0.87659977 1.0
Nb Nb13 1 0.50238020 0.34975235 0.62349340 1.0
Nb Nb14 1 0.49587098 0.65211341 0.12332179 1.0
Nb Nb15 1 0.15239792 0.00350884 0.87325452 1.0
Nb Nb16 1 0.66827487 0.67104151 0.50089950 1.0
Nb Nb17 1 0.82976735 0.16992345 0.75001553 1.0
Nb Nb18 1 0.17098343 0.83064967 0.24947720 1.0
Nb Nb19 1 0.32928609 0.32960948 0.00026469 1.0
Cu Cu20 1 0.04694195 0.70036650 0.43815130 1.0
Si Si21 1 0.95452650 0.29717479 0.93725608 1.0
Si Si22 1 0.70463001 0.04592161 0.56259879 1.0
Si Si23 1 0.20125063 0.45527454 0.18861790 1.0
Si Si24 1 0.79853254 0.54509107 0.68626120 1.0
Si Si25 1 0.45425833 0.20153345 0.81255621 1.0
Si Si26 1 0.54566268 0.79808803 0.31348523 1.0
Si Si27 1 0.29738589 0.95449125 0.06299388 1.0
Si Si28 1 0.86370050 0.79103180 0.82228737 1.0
Si Si29 1 0.13513485 0.20888976 0.32429082 1.0
Si Si30 1 0.79221273 0.86376123 0.17830388 1.0
Si Si31 1 0.28687705 0.63761422 0.56815593 1.0
Si Si32 1 0.70876027 0.36495294 0.07272972 1.0
Si Si33 1 0.63826548 0.29265975 0.42731688 1.0
Si Si34 1 0.36448477 0.70823366 0.92742150 1.0
Si Si35 1 0.20811748 0.13562226 0.67676034 1.0
