NbZn2Cu2Ni7
高熵材料 HEAMP-ID: mp-3293711 · Space group: P4/mmm (#123)
Basic Information
Formula
NbZn2Cu2Ni7
MP-ID
mp-3293711
Elements
4
Sites
12
Density
9.1471
g/cm³
Volume
138.27
ų
Cell a
3.6449
Å
Cell b
3.6449
Å
Cell c
10.4078
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 43.76 | 2.0689 | 100.0 | (1,1,3) |
| 50.05 | 1.8225 | 33.1 | (2,0,0) |
| 52.77 | 1.7346 | 13.8 | (0,0,6) |
| 73.49 | 1.2887 | 9.7 | (2,2,0) |
| 75.69 | 1.2565 | 17.4 | (2,0,6) |
| 89.63 | 1.0938 | 22.7 | (3,1,3) |
Energy Properties
Formation Energy/atom
-0.17248
eV/atom
Energy/atom
-12.51589
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.5159
eV/atom
Volume/atom
11.52
ų
c/a Ratio
2.8554
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0210
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.583
Element Family
3d-TM
Solute Fraction
0.417
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1187
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3012
J/mol·K
Ω Parameter
1.7818
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.075%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1195
smaller = more stable mixing
VEC
10.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.242
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8070
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293711
Reference Citation
The crystal structure and related material properties of NbZn2Cu2Ni7 were obtained from the Materials Project database (MP-ID: mp-3293711, 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_NbZn2Cu2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64490605
_cell_length_b 3.64490605
_cell_length_c 10.40778596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbZn2Cu2Ni7
_chemical_formula_sum 'Nb1 Zn2 Cu2 Ni7'
_cell_volume 138.27097635
_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.00000000 0.33811586 1.0
Zn Zn2 1 0.00000000 0.00000000 0.66188414 1.0
Cu Cu3 1 0.50000000 0.50000000 0.33633724 1.0
Cu Cu4 1 0.50000000 0.50000000 0.66366276 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.17091828 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00000000 0.82908172 1.0
Ni Ni9 1 0.00000000 0.50000000 0.17091828 1.0
Ni Ni10 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.82908172 1.0
