Hf20Cu4As7P5
High-Entropy Materials HEAMP-ID: mp-3293235 · Space group: Pm (#6)
Basic Information
Formula
Hf20Cu4As7P5
MP-ID
mp-3293235
Elements
4
Sites
36
Density
11.6440
g/cm³
Volume
642.21
ų
Cell a
3.6245
Å
Cell b
10.2249
Å
Cell c
17.3292
Å
α Angle
90.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
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 |
|---|---|---|---|
| 17.63 | 5.0298 | 7.1 | (0,1,-3) |
| 17.64 | 5.0289 | 6.6 | (0,1,3) |
| 22.28 | 3.9893 | 1.1 | (0,1,-4) |
| 22.29 | 3.9887 | 2.3 | (0,1,4) |
| 26.08 | 3.4162 | 1.2 | (1,1,0) |
| 26.60 | 3.3517 | 3.0 | (1,1,-1) |
| 26.60 | 3.3516 | 2.9 | (1,1,1) |
| 26.65 | 3.3444 | 8.8 | (0,3,-1) |
| 26.66 | 3.3441 | 7.8 | (0,3,1) |
| 26.66 | 3.3437 | 2.7 | (1,0,2) |
| 26.97 | 3.3055 | 9.8 | (0,2,-4) |
| 26.98 | 3.3049 | 10.2 | (0,2,4) |
| 28.08 | 3.1782 | 14.9 | (1,1,-2) |
| 28.08 | 3.1780 | 18.9 | (1,1,2) |
| 28.13 | 3.1720 | 3.9 | (0,3,-2) |
| 28.14 | 3.1715 | 4.5 | (0,3,2) |
| 30.40 | 2.9405 | 41.2 | (1,1,-3) |
| 30.40 | 2.9404 | 39.5 | (1,1,3) |
| 30.67 | 2.9147 | 4.1 | (1,2,-1) |
| 30.67 | 2.9146 | 2.5 | (1,2,1) |
| 30.96 | 2.8882 | 1.1 | (0,0,6) |
| 31.17 | 2.8690 | 18.1 | (0,2,-5) |
| 31.18 | 2.8685 | 13.9 | (0,2,5) |
| 31.98 | 2.7984 | 1.5 | (1,2,-2) |
Energy Properties
Formation Energy/atom
-0.99495
eV/atom
Energy/atom
-31.39436
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3944
eV/atom
Volume/atom
17.84
ų
c/a Ratio
4.7812
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
Hf · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.139
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1633
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6716
J/mol·K
Ω Parameter
0.6947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.349%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4123
smaller = more stable mixing
VEC
4.722
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.046
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8391
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293235
Reference Citation
The crystal structure and related material properties of Hf20Cu4As7P5 were obtained from the Materials Project database (MP-ID: mp-3293235, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hf20Cu4As7P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62445172
_cell_length_b 10.22489721
_cell_length_c 17.32917159
_cell_angle_alpha 90.01166787
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf20Cu4As7P5
_chemical_formula_sum 'Hf20 Cu4 As7 P5'
_cell_volume 642.21295639
_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
Hf Hf0 1 0.25000000 0.12412829 0.47914603 1.0
Hf Hf1 1 0.75000000 0.87639671 0.52036173 1.0
Hf Hf2 1 0.75000000 0.62071270 0.02390669 1.0
Hf Hf3 1 0.25000000 0.37744434 0.98113112 1.0
Hf Hf4 1 0.25000000 0.06716617 0.07813836 1.0
Hf Hf5 1 0.75000000 0.93249658 0.92260204 1.0
Hf Hf6 1 0.75000000 0.56703861 0.42115107 1.0
Hf Hf7 1 0.25000000 0.43289173 0.57795754 1.0
Hf Hf8 1 0.25000000 0.48738200 0.26948732 1.0
Hf Hf9 1 0.75000000 0.51197004 0.72745679 1.0
Hf Hf10 1 0.75000000 0.98793841 0.22668306 1.0
Hf Hf11 1 0.25000000 0.01199830 0.77336144 1.0
Hf Hf12 1 0.25000000 0.81404272 0.37149087 1.0
Hf Hf13 1 0.75000000 0.18602985 0.62786664 1.0
Hf Hf14 1 0.75000000 0.32067465 0.12804119 1.0
Hf Hf15 1 0.25000000 0.68550830 0.87280484 1.0
Hf Hf16 1 0.25000000 0.75269688 0.16777641 1.0
Hf Hf17 1 0.75000000 0.24273258 0.83176360 1.0
Hf Hf18 1 0.75000000 0.25789851 0.33039961 1.0
Hf Hf19 1 0.25000000 0.74239350 0.66900607 1.0
Cu Cu20 1 0.25000000 0.37322860 0.41548881 1.0
Cu Cu21 1 0.75000000 0.62733245 0.58330002 1.0
Cu Cu22 1 0.75000000 0.87253224 0.08403231 1.0
Cu Cu23 1 0.25000000 0.12750319 0.91716705 1.0
As As24 1 0.75000000 0.48915635 0.88381405 1.0
As As25 1 0.75000000 0.01118358 0.38233578 1.0
As As26 1 0.25000000 0.98891066 0.61732528 1.0
As As27 1 0.25000000 0.19315203 0.21975366 1.0
As As28 1 0.75000000 0.80761844 0.77978005 1.0
As As29 1 0.75000000 0.69158122 0.27890044 1.0
As As30 1 0.25000000 0.30778941 0.72097920 1.0
P P31 1 0.25000000 0.81211326 0.00918436 1.0
P P32 1 0.75000000 0.18741728 0.99220460 1.0
P P33 1 0.75000000 0.31400793 0.49077706 1.0
P P34 1 0.25000000 0.68632838 0.50825402 1.0
P P35 1 0.25000000 0.51060515 0.11617088 1.0
