Nb6Al8Cu3Ir
High-Entropy Materials HEAMP-ID: mp-3294270 · Space group: P2_1/m (#11)
Basic Information
Formula
Nb6Al8Cu3Ir
MP-ID
mp-3294270
Elements
4
Sites
36
Density
7.0901
g/cm³
Volume
541.55
ų
Cell a
8.7492
Å
Cell b
8.8242
Å
Cell c
8.1859
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
121.03
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 11.57 | 7.6483 | 31.9 | (1,-1,0) |
| 11.70 | 7.5615 | 22.0 | (0,1,0) |
| 11.80 | 7.4972 | 14.6 | (1,0,0) |
| 15.86 | 5.5886 | 2.8 | (1,-1,1) |
| 16.03 | 5.5288 | 2.5 | (1,0,1) |
| 21.71 | 4.0929 | 26.5 | (0,0,2) |
| 23.06 | 3.8574 | 6.3 | (2,-1,1) |
| 23.26 | 3.8242 | 3.9 | (2,-2,0) |
| 23.26 | 3.8239 | 20.1 | (1,1,1) |
| 23.53 | 3.7808 | 8.4 | (0,2,0) |
| 23.74 | 3.7486 | 16.1 | (2,0,0) |
| 24.67 | 3.6087 | 19.5 | (1,-1,2) |
| 24.73 | 3.5995 | 25.4 | (0,1,2) |
| 24.78 | 3.5925 | 31.4 | (1,0,2) |
| 25.96 | 3.4324 | 3.3 | (0,2,1) |
| 29.78 | 3.0005 | 1.8 | (1,-2,2) |
| 30.06 | 2.9727 | 1.3 | (1,1,2) |
| 30.91 | 2.8933 | 6.7 | (2,-3,0) |
| 31.06 | 2.8791 | 2.7 | (1,-3,0) |
| 31.11 | 2.8752 | 5.5 | (3,-2,0) |
| 31.38 | 2.8507 | 5.2 | (3,-1,0) |
| 31.52 | 2.8384 | 9.5 | (1,2,0) |
| 31.64 | 2.8281 | 4.2 | (2,1,0) |
| 32.03 | 2.7943 | 16.5 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.54191
eV/atom
Energy/atom
-16.49529
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.4953
eV/atom
Volume/atom
15.04
ų
c/a Ratio
0.9356
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
1.0824
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.463%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1653
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294270
Reference Citation
The crystal structure and related material properties of Nb6Al8Cu3Ir were obtained from the Materials Project database (MP-ID: mp-3294270, 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_Nb6Al8Cu3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74915274
_cell_length_b 8.82423507
_cell_length_c 8.18587162
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 121.02948048
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6Al8Cu3Ir
_chemical_formula_sum 'Nb12 Al16 Cu6 Ir2'
_cell_volume 541.55085576
_cell_formula_units_Z 2
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 0.32916944 0.99126467 0.06662853 1.0
Nb Nb1 1 0.67083056 0.00873533 0.93337147 1.0
Nb Nb2 1 0.99690870 0.33133441 0.06850956 1.0
Nb Nb3 1 0.67083056 0.00873533 0.56662853 1.0
Nb Nb4 1 0.99690870 0.33133441 0.43149044 1.0
Nb Nb5 1 0.00309130 0.66866559 0.93149044 1.0
Nb Nb6 1 0.32916944 0.99126467 0.43337147 1.0
Nb Nb7 1 0.00309130 0.66866559 0.56850956 1.0
Nb Nb8 1 0.66802898 0.66419386 0.06675719 1.0
Nb Nb9 1 0.33197102 0.33580614 0.93324281 1.0
Nb Nb10 1 0.33197102 0.33580614 0.56675719 1.0
Nb Nb11 1 0.66802898 0.66419386 0.43324281 1.0
Al Al12 1 0.34410979 0.84742818 0.75000000 1.0
Al Al13 1 0.65355606 0.50504045 0.75000000 1.0
Al Al14 1 0.65589021 0.15257182 0.25000000 1.0
Al Al15 1 0.34644394 0.49495955 0.25000000 1.0
Al Al16 1 0.84511393 0.34255813 0.75000000 1.0
Al Al17 1 0.15488607 0.65744187 0.25000000 1.0
Al Al18 1 0.34058765 0.66546690 0.50552478 1.0
Al Al19 1 0.65941235 0.33453310 0.49447522 1.0
Al Al20 1 0.65941235 0.33453310 0.00552478 1.0
Al Al21 1 0.34058765 0.66546690 0.99447522 1.0
Al Al22 1 0.17871441 0.00952339 0.75000000 1.0
Al Al23 1 0.82128559 0.99047661 0.25000000 1.0
Al Al24 1 0.00911544 0.17985131 0.75000000 1.0
Al Al25 1 0.99088456 0.82014869 0.25000000 1.0
Al Al26 1 0.82479062 0.83473682 0.75000000 1.0
Al Al27 1 0.17520938 0.16526318 0.25000000 1.0
Cu Cu28 1 0.16909442 0.50111464 0.75000000 1.0
Cu Cu29 1 0.83090558 0.49888536 0.25000000 1.0
Cu Cu30 1 0.50488402 0.67209216 0.75000000 1.0
Cu Cu31 1 0.50316031 0.17172492 0.75000000 1.0
Cu Cu32 1 0.49511598 0.32790784 0.25000000 1.0
Cu Cu33 1 0.49683969 0.82827508 0.25000000 1.0
Ir Ir34 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0
