MnNb6Al8Cu3
High-Entropy Materials HEAMP-ID: mp-3294530 · Space group: P2_1/m (#11)
Basic Information
Formula
MnNb6Al8Cu3
MP-ID
mp-3294530
Elements
4
Sites
36
Density
6.2297
g/cm³
Volume
543.16
ų
Cell a
8.7361
Å
Cell b
8.7944
Å
Cell c
8.2437
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.95
°
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 |
|---|---|---|---|
| 11.81 | 7.4920 | 2.5 | (1,0,0) |
| 15.83 | 5.5984 | 3.5 | (1,-1,1) |
| 15.99 | 5.5444 | 3.1 | (1,0,1) |
| 20.20 | 4.3969 | 6.1 | (1,-2,0) |
| 20.34 | 4.3671 | 9.8 | (2,-1,0) |
| 20.56 | 4.3193 | 13.7 | (1,1,0) |
| 21.56 | 4.1218 | 12.0 | (0,0,2) |
| 23.05 | 3.8591 | 6.3 | (2,-1,1) |
| 23.25 | 3.8260 | 23.1 | (1,1,1) |
| 23.75 | 3.7460 | 3.3 | (2,0,0) |
| 24.55 | 3.6262 | 2.7 | (1,-1,2) |
| 24.61 | 3.6169 | 5.0 | (0,1,2) |
| 24.65 | 3.6114 | 7.9 | (1,0,2) |
| 25.74 | 3.4611 | 1.1 | (2,-2,1) |
| 25.98 | 3.4293 | 4.4 | (0,2,1) |
| 26.13 | 3.4104 | 1.3 | (2,0,1) |
| 29.71 | 3.0071 | 23.5 | (1,-2,2) |
| 29.81 | 2.9975 | 10.2 | (2,-1,2) |
| 29.97 | 2.9820 | 3.5 | (1,1,2) |
| 31.57 | 2.8336 | 2.0 | (1,2,0) |
| 31.97 | 2.7992 | 3.2 | (2,-2,2) |
| 33.05 | 2.7102 | 1.5 | (3,-2,1) |
| 35.30 | 2.5423 | 67.5 | (3,-3,0) |
| 35.71 | 2.5140 | 49.1 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.46844
eV/atom
Energy/atom
-14.32871
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.3287
eV/atom
Volume/atom
15.09
ų
c/a Ratio
0.9436
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.8127
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014380
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
1.2538
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.979%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1119
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.914
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294530
Reference Citation
The crystal structure and related material properties of MnNb6Al8Cu3 were obtained from the Materials Project database (MP-ID: mp-3294530, 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_MnNb6Al8Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73609984
_cell_length_b 8.79443685
_cell_length_c 8.24367546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.95252545
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNb6Al8Cu3
_chemical_formula_sum 'Mn2 Nb12 Al16 Cu6'
_cell_volume 543.16042859
_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
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb2 1 0.32821027 0.99250900 0.06220351 1.0
Nb Nb3 1 0.67178973 0.00749100 0.93779649 1.0
Nb Nb4 1 0.99795305 0.32867618 0.06464685 1.0
Nb Nb5 1 0.67178973 0.00749100 0.56220351 1.0
Nb Nb6 1 0.99795305 0.32867618 0.43535315 1.0
Nb Nb7 1 0.00204695 0.67132382 0.93535315 1.0
Nb Nb8 1 0.32821027 0.99250900 0.43779649 1.0
Nb Nb9 1 0.00204695 0.67132382 0.56464685 1.0
Nb Nb10 1 0.66772114 0.66435751 0.06199935 1.0
Nb Nb11 1 0.33227886 0.33564249 0.93800065 1.0
Nb Nb12 1 0.33227886 0.33564249 0.56199935 1.0
Nb Nb13 1 0.66772114 0.66435751 0.43800065 1.0
Al Al14 1 0.34541422 0.84644889 0.75000000 1.0
Al Al15 1 0.65193311 0.50224313 0.75000000 1.0
Al Al16 1 0.65458578 0.15355111 0.25000000 1.0
Al Al17 1 0.34806689 0.49775687 0.25000000 1.0
Al Al18 1 0.84405142 0.34347950 0.75000000 1.0
Al Al19 1 0.15594858 0.65652050 0.25000000 1.0
Al Al20 1 0.33973288 0.66511553 0.50558994 1.0
Al Al21 1 0.66026712 0.33488447 0.49441006 1.0
Al Al22 1 0.66026712 0.33488447 0.00558994 1.0
Al Al23 1 0.33973288 0.66511553 0.99441006 1.0
Al Al24 1 0.18344107 0.01141987 0.75000000 1.0
Al Al25 1 0.81655893 0.98858013 0.25000000 1.0
Al Al26 1 0.01075266 0.18445022 0.75000000 1.0
Al Al27 1 0.98924734 0.81554978 0.25000000 1.0
Al Al28 1 0.82044403 0.83176448 0.75000000 1.0
Al Al29 1 0.17955597 0.16823552 0.25000000 1.0
Cu Cu30 1 0.16698073 0.50373471 0.75000000 1.0
Cu Cu31 1 0.83301927 0.49626529 0.25000000 1.0
Cu Cu32 1 0.50217146 0.67009031 0.75000000 1.0
Cu Cu33 1 0.50564161 0.17113563 0.75000000 1.0
Cu Cu34 1 0.49782854 0.32990969 0.25000000 1.0
Cu Cu35 1 0.49435839 0.82886437 0.25000000 1.0
