Nb20Al8ZnAu
High-Entropy Materials HEAMP-ID: mp-3295078 · Space group: Cmmm (#65)
Basic Information
Formula
Nb20Al8ZnAu
MP-ID
mp-3295078
Elements
4
Sites
30
Density
7.5169
g/cm³
Volume
516.12
ų
Cell a
9.9527
Å
Cell b
9.9527
Å
Cell c
5.2105
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.56
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.89 | 9.9524 | 15.1 | (1,0,0) |
| 12.53 | 7.0649 | 2.9 | (1,1,0) |
| 12.63 | 7.0103 | 3.2 | (1,-1,0) |
| 17.02 | 5.2105 | 2.1 | (0,0,1) |
| 17.82 | 4.9762 | 5.4 | (2,0,0) |
| 19.23 | 4.6161 | 1.9 | (1,0,1) |
| 19.89 | 4.4647 | 1.1 | (2,1,0) |
| 20.01 | 4.4371 | 18.3 | (2,-1,0) |
| 21.25 | 4.1819 | 13.9 | (1,-1,1) |
| 24.74 | 3.5987 | 3.9 | (2,0,1) |
| 25.21 | 3.5324 | 13.0 | (2,2,0) |
| 25.41 | 3.5052 | 10.6 | (2,-2,0) |
| 26.29 | 3.3903 | 24.2 | (2,1,1) |
| 26.38 | 3.3782 | 24.6 | (2,-1,1) |
| 26.87 | 3.3175 | 1.6 | (3,0,0) |
| 30.74 | 2.9083 | 2.1 | (2,-2,1) |
| 31.98 | 2.7984 | 1.8 | (3,0,1) |
| 32.32 | 2.7702 | 11.6 | (3,2,0) |
| 32.55 | 2.7505 | 1.7 | (3,-2,0) |
| 33.20 | 2.6985 | 6.9 | (3,1,1) |
| 33.32 | 2.6894 | 29.5 | (3,-1,1) |
| 34.42 | 2.6052 | 19.3 | (0,0,2) |
| 35.62 | 2.5203 | 1.6 | (1,0,2) |
| 36.10 | 2.4881 | 1.2 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.33623
eV/atom
Energy/atom
-20.60403
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6040
eV/atom
Volume/atom
17.20
ų
c/a Ratio
0.5235
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
Nb · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8495
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0629
J/mol·K
Ω Parameter
0.9065
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.654%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1682
smaller = more stable mixing
VEC
4.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.751
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6128
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295078
Reference Citation
The crystal structure and related material properties of Nb20Al8ZnAu were obtained from the Materials Project database (MP-ID: mp-3295078, 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_Nb20Al8ZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95273271
_cell_length_b 9.95273271
_cell_length_c 5.21045397
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.55554380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb20Al8ZnAu
_chemical_formula_sum 'Nb20 Al8 Zn1 Au1'
_cell_volume 516.11582801
_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
Nb Nb0 1 0.39805387 0.39805387 0.00000000 1.0
Nb Nb1 1 0.89578147 0.10421853 0.50000000 1.0
Nb Nb2 1 0.10421853 0.89578147 0.50000000 1.0
Nb Nb3 1 0.60194613 0.60194613 0.00000000 1.0
Nb Nb4 1 0.12895196 0.46443389 0.00000000 1.0
Nb Nb5 1 0.96663481 0.37020055 0.50000000 1.0
Nb Nb6 1 0.03336519 0.62979945 0.50000000 1.0
Nb Nb7 1 0.87104804 0.53556611 0.00000000 1.0
Nb Nb8 1 0.37020055 0.96663481 0.50000000 1.0
Nb Nb9 1 0.62979945 0.03336519 0.50000000 1.0
Nb Nb10 1 0.46443389 0.12895196 0.00000000 1.0
Nb Nb11 1 0.53556611 0.87104804 0.00000000 1.0
Nb Nb12 1 0.18468093 0.18468093 0.25326231 1.0
Nb Nb13 1 0.68248057 0.31751943 0.75318658 1.0
Nb Nb14 1 0.31751943 0.68248057 0.75318658 1.0
Nb Nb15 1 0.81531907 0.81531907 0.25326231 1.0
Nb Nb16 1 0.31751943 0.68248057 0.24681342 1.0
Nb Nb17 1 0.68248057 0.31751943 0.24681342 1.0
Nb Nb18 1 0.18468093 0.18468093 0.74673769 1.0
Nb Nb19 1 0.81531907 0.81531907 0.74673769 1.0
Al Al20 1 0.25930385 0.93374040 0.00000000 1.0
Al Al21 1 0.43562763 0.24206669 0.50000000 1.0
Al Al22 1 0.56437237 0.75793331 0.50000000 1.0
Al Al23 1 0.74069615 0.06625960 0.00000000 1.0
Al Al24 1 0.24206669 0.43562763 0.50000000 1.0
Al Al25 1 0.75793331 0.56437237 0.50000000 1.0
Al Al26 1 0.93374040 0.25930385 0.00000000 1.0
Al Al27 1 0.06625960 0.74069615 0.00000000 1.0
Zn Zn28 1 0.50000000 0.50000000 0.50000000 1.0
Au Au29 1 0.00000000 0.00000000 0.00000000 1.0
