Nb20Al8CuNi
High-Entropy Materials HEAMP-ID: mp-3292676 · Space group: Cmmm (#65)
Basic Information
Formula
Nb20Al8CuNi
MP-ID
mp-3292676
Elements
4
Sites
30
Density
7.1905
g/cm³
Volume
507.18
ų
Cell a
9.8862
Å
Cell b
9.8862
Å
Cell c
5.1893
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.05
°
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 |
|---|---|---|---|
| 19.32 | 4.5948 | 21.1 | (1,0,1) |
| 20.08 | 4.4229 | 10.2 | (2,-1,0) |
| 20.09 | 4.4196 | 10.3 | (2,1,0) |
| 21.32 | 4.1674 | 5.1 | (1,-1,1) |
| 21.33 | 4.1661 | 5.5 | (1,1,1) |
| 25.47 | 3.4969 | 7.5 | (2,-2,0) |
| 25.50 | 3.4937 | 6.7 | (2,2,0) |
| 26.48 | 3.3661 | 10.7 | (2,-1,1) |
| 26.49 | 3.3647 | 10.7 | (2,1,1) |
| 28.54 | 3.1272 | 3.5 | (3,-1,0) |
| 28.56 | 3.1254 | 4.1 | (3,1,0) |
| 32.18 | 2.7819 | 12.7 | (3,0,1) |
| 32.64 | 2.7431 | 7.4 | (3,-2,0) |
| 32.67 | 2.7408 | 6.5 | (3,2,0) |
| 33.46 | 2.6784 | 19.2 | (3,-1,1) |
| 33.47 | 2.6773 | 21.5 | (3,1,1) |
| 34.57 | 2.5946 | 17.5 | (0,0,2) |
| 36.35 | 2.4716 | 5.4 | (4,0,0) |
| 36.95 | 2.4326 | 3.7 | (1,-1,2) |
| 36.96 | 2.4324 | 3.9 | (1,1,2) |
| 37.07 | 2.4251 | 1.6 | (3,-2,1) |
| 37.10 | 2.4235 | 1.4 | (3,2,1) |
| 37.50 | 2.3983 | 69.2 | (4,-1,0) |
| 37.52 | 2.3972 | 67.6 | (4,1,0) |
Energy Properties
Formation Energy/atom
-0.31926
eV/atom
Energy/atom
-19.36482
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3648
eV/atom
Volume/atom
16.91
ų
c/a Ratio
0.5249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
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
0.9646
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.460%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0755
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.000
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-3292676
Reference Citation
The crystal structure and related material properties of Nb20Al8CuNi were obtained from the Materials Project database (MP-ID: mp-3292676, 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_Nb20Al8CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88620308
_cell_length_b 9.88620308
_cell_length_c 5.18928491
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05225222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb20Al8CuNi
_chemical_formula_sum 'Nb20 Al8 Cu1 Ni1'
_cell_volume 507.18498752
_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 0.39917907 0.39917907 0.00000000 1.0
Nb Nb1 1 0.90010323 0.09989677 0.50000000 1.0
Nb Nb2 1 0.09989677 0.90010323 0.50000000 1.0
Nb Nb3 1 0.60082093 0.60082093 0.00000000 1.0
Nb Nb4 1 0.12909335 0.46619142 0.00000000 1.0
Nb Nb5 1 0.96551387 0.37064706 0.50000000 1.0
Nb Nb6 1 0.03448613 0.62935294 0.50000000 1.0
Nb Nb7 1 0.87090665 0.53380858 0.00000000 1.0
Nb Nb8 1 0.37064706 0.96551387 0.50000000 1.0
Nb Nb9 1 0.62935294 0.03448613 0.50000000 1.0
Nb Nb10 1 0.46619142 0.12909335 0.00000000 1.0
Nb Nb11 1 0.53380858 0.87090665 0.00000000 1.0
Nb Nb12 1 0.18130882 0.18130882 0.25250022 1.0
Nb Nb13 1 0.68278000 0.31722000 0.75323855 1.0
Nb Nb14 1 0.31722000 0.68278000 0.75323855 1.0
Nb Nb15 1 0.81869118 0.81869118 0.25250022 1.0
Nb Nb16 1 0.31722000 0.68278000 0.24676145 1.0
Nb Nb17 1 0.68278000 0.31722000 0.24676145 1.0
Nb Nb18 1 0.18130882 0.18130882 0.74749978 1.0
Nb Nb19 1 0.81869118 0.81869118 0.74749978 1.0
Al Al20 1 0.25203520 0.93623508 0.00000000 1.0
Al Al21 1 0.43512571 0.24533973 0.50000000 1.0
Al Al22 1 0.56487429 0.75466027 0.50000000 1.0
Al Al23 1 0.74796480 0.06376492 0.00000000 1.0
Al Al24 1 0.24533973 0.43512571 0.50000000 1.0
Al Al25 1 0.75466027 0.56487429 0.50000000 1.0
Al Al26 1 0.93623508 0.25203520 0.00000000 1.0
Al Al27 1 0.06376492 0.74796480 0.00000000 1.0
Cu Cu28 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni29 1 0.00000000 0.00000000 0.00000000 1.0
