Ac3Zn(Cu4Ni3)2
高熵材料 HEAMP-ID: mp-3295870 · Space group: Cmmm (#65)
Basic Information
Formula
Ac3Zn(Cu4Ni3)2
MP-ID
mp-3295870
Elements
4
Sites
18
Density
9.5033
g/cm³
Volume
280.79
ų
Cell a
8.9821
Å
Cell b
8.9821
Å
Cell c
4.0522
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.81
°
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 |
|---|---|---|---|
| 11.47 | 7.7144 | 1.2 | (1,0,-1,0) |
| 19.77 | 4.4906 | 16.5 | (2,-1,-1,0) |
| 19.77 | 4.4906 | 16.5 | (1,-2,1,0) |
| 20.02 | 4.4359 | 16.2 | (1,1,-2,0) |
| 23.06 | 3.8572 | 2.9 | (2,0,-2,0) |
| 24.75 | 3.5969 | 36.7 | (1,-1,0,1) |
| 24.82 | 3.5874 | 59.7 | (1,0,-1,1) |
| 29.70 | 3.0084 | 8.7 | (2,-1,-1,1) |
| 29.70 | 3.0084 | 8.7 | (1,-2,1,1) |
| 29.86 | 2.9918 | 7.8 | (1,1,-2,1) |
| 31.82 | 2.8119 | 37.7 | (2,-2,0,1) |
| 32.04 | 2.7939 | 100.0 | (2,0,-2,1) |
| 34.45 | 2.6034 | 39.2 | (3,-3,0,0) |
| 34.89 | 2.5715 | 76.0 | (3,0,-3,0) |
| 37.75 | 2.3832 | 36.3 | (3,-2,-1,1) |
| 37.75 | 2.3832 | 36.3 | (2,-3,1,1) |
| 37.88 | 2.3750 | 48.0 | (3,-1,-2,1) |
| 38.11 | 2.3613 | 56.7 | (2,1,-3,1) |
| 40.16 | 2.2453 | 44.4 | (4,-2,-2,0) |
| 40.16 | 2.2453 | 44.4 | (2,-4,2,0) |
| 40.68 | 2.2180 | 43.3 | (2,2,-4,0) |
| 41.22 | 2.1903 | 42.7 | (3,-3,0,1) |
| 41.59 | 2.1712 | 89.6 | (3,0,-3,1) |
| 44.73 | 2.0261 | 83.1 | (0,0,0,2) |
Energy Properties
Formation Energy/atom
-0.18977
eV/atom
Energy/atom
-20.93909
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9391
eV/atom
Volume/atom
15.60
ų
c/a Ratio
0.4511
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.000
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
12.7642
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.483%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2991
smaller = more stable mixing
VEC
9.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.111
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-3295870
Reference Citation
The crystal structure and related material properties of Ac3Zn(Cu4Ni3)2 were obtained from the Materials Project database (MP-ID: mp-3295870, 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_Ac3Zn(Cu4Ni3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98212023
_cell_length_b 8.98211872
_cell_length_c 4.05221079
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.81041982
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Zn(Cu4Ni3)2
_chemical_formula_sum 'Ac3 Zn1 Cu8 Ni6'
_cell_volume 280.78601918
_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
Ac Ac0 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac1 1 0.32848461 0.67151539 0.00000000 1.0
Ac Ac2 1 0.67151539 0.32848461 0.00000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.29665209 0.00254321 0.00000000 1.0
Cu Cu7 1 0.29731699 0.29731699 0.00000000 1.0
Cu Cu8 1 0.99745679 0.70334791 0.00000000 1.0
Cu Cu9 1 0.00254321 0.29665209 0.00000000 1.0
Cu Cu10 1 0.70268301 0.70268301 0.00000000 1.0
Cu Cu11 1 0.70334791 0.99745679 0.00000000 1.0
Ni Ni12 1 0.18036388 0.36179042 0.50000000 1.0
Ni Ni13 1 0.82196580 0.17803420 0.50000000 1.0
Ni Ni14 1 0.36179042 0.18036388 0.50000000 1.0
Ni Ni15 1 0.63820958 0.81963612 0.50000000 1.0
Ni Ni16 1 0.17803420 0.82196580 0.50000000 1.0
Ni Ni17 1 0.81963612 0.63820958 0.50000000 1.0
