Na5Zr3(Cu4P3)4
高熵材料 HEAMP-ID: mp-3293460 · Space group: P-62m (#189)
Basic Information
Formula
Na5Zr3(Cu4P3)4
MP-ID
mp-3293460
Elements
4
Sites
36
Density
5.5393
g/cm³
Volume
532.71
ų
Cell a
12.6437
Å
Cell b
12.6437
Å
Cell c
3.8479
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.07 | 10.9497 | 7.4 | (1,0,-1,0) |
| 14.01 | 6.3218 | 27.1 | (2,-1,-1,0) |
| 14.01 | 6.3218 | 13.5 | (1,1,-2,0) |
| 16.19 | 5.4749 | 4.3 | (2,0,-2,0) |
| 21.47 | 4.1386 | 17.7 | (3,-1,-2,0) |
| 24.52 | 3.6302 | 4.7 | (1,0,-1,1) |
| 27.13 | 3.2869 | 2.8 | (2,-1,-1,1) |
| 28.23 | 3.1609 | 3.5 | (4,-2,-2,0) |
| 28.23 | 3.1609 | 1.8 | (2,2,-4,0) |
| 29.41 | 3.0369 | 3.7 | (4,-1,-3,0) |
| 31.75 | 2.8180 | 19.5 | (3,-1,-2,1) |
| 33.85 | 2.6481 | 2.2 | (3,0,-3,1) |
| 35.74 | 2.5120 | 1.3 | (5,-2,-3,0) |
| 36.80 | 2.4425 | 100.0 | (4,-2,-2,1) |
| 37.65 | 2.3894 | 7.8 | (5,-1,-4,0) |
| 37.74 | 2.3839 | 42.1 | (4,-1,-3,1) |
| 40.44 | 2.2306 | 1.8 | (4,0,-4,1) |
| 41.22 | 2.1900 | 10.5 | (5,0,-5,0) |
| 42.92 | 2.1073 | 3.5 | (6,-3,-3,0) |
| 42.92 | 2.1073 | 1.8 | (3,3,-6,0) |
| 43.75 | 2.0693 | 1.6 | (4,-6,2,0) |
| 43.75 | 2.0693 | 8.0 | (6,-2,-4,0) |
| 44.64 | 2.0299 | 19.7 | (5,-1,-4,1) |
| 46.16 | 1.9666 | 11.6 | (6,-5,-1,0) |
Energy Properties
Formation Energy/atom
-0.52910
eV/atom
Energy/atom
-10.74143
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7414
eV/atom
Volume/atom
14.80
ų
c/a Ratio
0.3043
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.2145
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.035%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4225
smaller = more stable mixing
VEC
7.028
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.928
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293460
Reference Citation
The crystal structure and related material properties of Na5Zr3(Cu4P3)4 were obtained from the Materials Project database (MP-ID: mp-3293460, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Na5Zr3(Cu4P3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64366108
_cell_length_b 12.64366165
_cell_length_c 3.84785035
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5Zr3(Cu4P3)4
_chemical_formula_sum 'Na5 Zr3 Cu16 P12'
_cell_volume 532.71447848
_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
Na Na0 1 0.18430615 0.18430615 0.50000000 1.0
Na Na1 1 0.81569385 0.00000000 0.50000000 1.0
Na Na2 1 0.00000000 0.81569385 0.50000000 1.0
Na Na3 1 0.33333300 0.66666700 0.00000000 1.0
Na Na4 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr5 1 0.56716346 0.56716346 0.00000000 1.0
Zr Zr6 1 0.43283654 1.00000000 0.00000000 1.0
Zr Zr7 1 1.00000000 0.43283654 0.00000000 1.0
Cu Cu8 1 0.72887246 0.72887246 0.50000000 1.0
Cu Cu9 1 0.27112754 1.00000000 0.50000000 1.0
Cu Cu10 1 1.00000000 0.27112754 0.50000000 1.0
Cu Cu11 1 0.18633937 0.37244286 0.00000000 1.0
Cu Cu12 1 0.62755714 0.81389751 0.00000000 1.0
Cu Cu13 1 0.18610249 0.81366063 0.00000000 1.0
Cu Cu14 1 0.81389751 0.62755714 0.00000000 1.0
Cu Cu15 1 0.81366063 0.18610249 0.00000000 1.0
Cu Cu16 1 0.37244286 0.18633937 0.00000000 1.0
Cu Cu17 1 0.35770133 0.48428680 0.50000000 1.0
Cu Cu18 1 0.51571320 0.87341553 0.50000000 1.0
Cu Cu19 1 0.12658447 0.64229867 0.50000000 1.0
Cu Cu20 1 0.87341553 0.51571320 0.50000000 1.0
Cu Cu21 1 0.64229867 0.12658447 0.50000000 1.0
Cu Cu22 1 0.48428680 0.35770133 0.50000000 1.0
Cu Cu23 1 0.00000000 0.00000000 0.00000000 1.0
P P24 1 0.82295141 0.82295141 0.00000000 1.0
P P25 1 0.17704859 0.00000000 0.00000000 1.0
P P26 1 0.00000000 0.17704859 0.00000000 1.0
P P27 1 0.16887424 0.48175919 0.50000000 1.0
P P28 1 0.51824081 0.68711505 0.50000000 1.0
P P29 1 0.31288495 0.83112576 0.50000000 1.0
P P30 1 0.68711505 0.51824081 0.50000000 1.0
P P31 1 0.83112576 0.31288495 0.50000000 1.0
P P32 1 0.48175919 0.16887424 0.50000000 1.0
P P33 1 0.36448648 0.36448648 0.00000000 1.0
P P34 1 0.63551352 1.00000000 0.00000000 1.0
P P35 1 1.00000000 0.63551352 0.00000000 1.0
