Nb20Al9Zn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294537 · Space group: Cmmm (#65)
Basic Information
Formula
Nb20Al9Zn
MP-ID
mp-3294537
Elements
3
Sites
30
Density
6.9706
g/cm³
Volume
516.07
ų
Cell a
9.9682
Å
Cell b
9.9682
Å
Cell c
5.1937
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.84
°
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 |
|---|---|---|---|
| 8.87 | 9.9682 | 3.5 | (1,0,0) |
| 12.54 | 7.0584 | 1.4 | (1,1,0) |
| 12.58 | 7.0387 | 1.3 | (1,-1,0) |
| 19.27 | 4.6060 | 31.8 | (1,0,1) |
| 19.89 | 4.4629 | 6.4 | (2,1,0) |
| 19.94 | 4.4529 | 16.3 | (2,-1,0) |
| 21.24 | 4.1833 | 3.5 | (1,1,1) |
| 21.26 | 4.1792 | 10.1 | (1,-1,1) |
| 25.23 | 3.5292 | 6.5 | (2,2,0) |
| 25.31 | 3.5194 | 6.5 | (2,-2,0) |
| 26.33 | 3.3849 | 8.6 | (2,1,1) |
| 26.36 | 3.3805 | 8.1 | (2,-1,1) |
| 28.29 | 3.1549 | 6.6 | (3,1,0) |
| 28.34 | 3.1496 | 6.1 | (3,-1,0) |
| 31.98 | 2.7989 | 14.4 | (3,0,1) |
| 32.34 | 2.7682 | 9.3 | (3,2,0) |
| 32.43 | 2.7611 | 5.2 | (3,-2,0) |
| 33.23 | 2.6964 | 19.0 | (3,1,1) |
| 33.27 | 2.6931 | 27.7 | (3,-1,1) |
| 34.54 | 2.5969 | 17.3 | (0,0,2) |
| 36.04 | 2.4920 | 8.9 | (4,0,0) |
| 36.79 | 2.4429 | 2.2 | (3,2,1) |
| 36.87 | 2.4380 | 2.3 | (3,-2,1) |
| 36.88 | 2.4371 | 6.1 | (1,1,2) |
Energy Properties
Formation Energy/atom
-0.33186
eV/atom
Energy/atom
-19.13790
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1379
eV/atom
Volume/atom
17.20
ų
c/a Ratio
0.5210
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0065
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
0.7449
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1929
J/mol·K
Ω Parameter
0.9250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.666%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0096
smaller = more stable mixing
VEC
4.633
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.303
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6780
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.831
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294537
Reference Citation
The crystal structure and related material properties of Nb20Al9Zn were obtained from the Materials Project database (MP-ID: mp-3294537, 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_Nb20Al9Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96820733
_cell_length_b 9.96820733
_cell_length_c 5.19370446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.83997993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb20Al9Zn
_chemical_formula_sum 'Nb20 Al9 Zn1'
_cell_volume 516.07124827
_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 0.39638272 0.39638272 0.00000000 1.0
Nb Nb1 1 0.89773693 0.10226307 0.50000000 1.0
Nb Nb2 1 0.10226307 0.89773693 0.50000000 1.0
Nb Nb3 1 0.60361728 0.60361728 0.00000000 1.0
Nb Nb4 1 0.12776763 0.46478838 0.00000000 1.0
Nb Nb5 1 0.96495483 0.37122041 0.50000000 1.0
Nb Nb6 1 0.03504517 0.62877959 0.50000000 1.0
Nb Nb7 1 0.87223237 0.53521162 0.00000000 1.0
Nb Nb8 1 0.37122041 0.96495483 0.50000000 1.0
Nb Nb9 1 0.62877959 0.03504517 0.50000000 1.0
Nb Nb10 1 0.46478838 0.12776763 0.00000000 1.0
Nb Nb11 1 0.53521162 0.87223237 0.00000000 1.0
Nb Nb12 1 0.18178046 0.18178046 0.25253165 1.0
Nb Nb13 1 0.68224232 0.31775768 0.75225468 1.0
Nb Nb14 1 0.31775768 0.68224232 0.75225468 1.0
Nb Nb15 1 0.81821954 0.81821954 0.25253165 1.0
Nb Nb16 1 0.31775768 0.68224232 0.24774532 1.0
Nb Nb17 1 0.68224232 0.31775768 0.24774532 1.0
Nb Nb18 1 0.18178046 0.18178046 0.74746835 1.0
Nb Nb19 1 0.81821954 0.81821954 0.74746835 1.0
Al Al20 1 0.50000000 0.50000000 0.50000000 1.0
Al Al21 1 0.25843677 0.93383461 0.00000000 1.0
Al Al22 1 0.43330064 0.23890668 0.50000000 1.0
Al Al23 1 0.56669936 0.76109332 0.50000000 1.0
Al Al24 1 0.74156323 0.06616539 0.00000000 1.0
Al Al25 1 0.23890668 0.43330064 0.50000000 1.0
Al Al26 1 0.76109332 0.56669936 0.50000000 1.0
Al Al27 1 0.93383461 0.25843677 0.00000000 1.0
Al Al28 1 0.06616539 0.74156323 0.00000000 1.0
Zn Zn29 1 0.00000000 0.00000000 0.00000000 1.0
