Hf5NiAs2P
高熵材料 HEAMP-ID: mp-3295578 · Space group: Pnma (#62)
Basic Information
Formula
Hf5NiAs2P
MP-ID
mp-3295578
Elements
4
Sites
36
Density
11.7111
g/cm³
Volume
642.01
ų
Cell a
3.6220
Å
Cell b
10.2640
Å
Cell c
17.2696
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 17.66 | 5.0208 | 13.7 | (0,1,3) |
| 18.03 | 4.9194 | 1.8 | (0,2,1) |
| 20.13 | 4.4116 | 1.5 | (0,2,2) |
| 20.57 | 4.3174 | 1.4 | (0,0,4) |
| 22.34 | 3.9797 | 2.5 | (0,1,4) |
| 26.09 | 3.4156 | 1.5 | (1,1,0) |
| 26.56 | 3.3561 | 17.1 | (0,3,1) |
| 26.60 | 3.3506 | 6.5 | (1,1,1) |
| 26.69 | 3.3400 | 3.8 | (1,0,2) |
| 26.99 | 3.3038 | 20.3 | (0,2,4) |
| 28.05 | 3.1807 | 7.1 | (0,3,2) |
| 28.09 | 3.1761 | 32.5 | (1,1,2) |
| 30.43 | 2.9374 | 77.8 | (1,1,3) |
| 30.65 | 2.9167 | 4.3 | (1,2,1) |
| 31.21 | 2.8654 | 33.9 | (0,2,5) |
| 31.97 | 2.7994 | 5.6 | (1,2,2) |
| 32.26 | 2.7748 | 1.1 | (1,0,4) |
| 32.30 | 2.7714 | 13.9 | (0,1,6) |
| 33.45 | 2.6787 | 93.1 | (1,1,4) |
| 34.07 | 2.6318 | 58.1 | (1,2,3) |
| 34.97 | 2.5660 | 5.2 | (0,4,0) |
| 35.36 | 2.5381 | 6.4 | (0,4,1) |
| 35.77 | 2.5104 | 55.8 | (0,2,6) |
| 36.11 | 2.4872 | 100.0 | (1,3,0) |
Energy Properties
Formation Energy/atom
-1.06417
eV/atom
Energy/atom
-31.74816
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.7482
eV/atom
Volume/atom
17.83
ų
c/a Ratio
4.7680
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Hf · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.111
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
0.6940
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.463%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4126
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.628
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295578
Reference Citation
The crystal structure and related material properties of Hf5NiAs2P were obtained from the Materials Project database (MP-ID: mp-3295578, 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_Hf5NiAs2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62197229
_cell_length_b 10.26397002
_cell_length_c 17.26963103
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5NiAs2P
_chemical_formula_sum 'Hf20 Ni4 As8 P4'
_cell_volume 642.01260824
_cell_formula_units_Z 4
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 0.12397965 0.47914143 1.0
Hf Hf1 1 0.75000000 0.87602035 0.52085857 1.0
Hf Hf2 1 0.75000000 0.62397965 0.02085857 1.0
Hf Hf3 1 0.25000000 0.37602035 0.97914143 1.0
Hf Hf4 1 0.25000000 0.06193536 0.07607181 1.0
Hf Hf5 1 0.75000000 0.93806464 0.92392819 1.0
Hf Hf6 1 0.75000000 0.56193536 0.42392819 1.0
Hf Hf7 1 0.25000000 0.43806464 0.57607181 1.0
Hf Hf8 1 0.25000000 0.48732761 0.27437456 1.0
Hf Hf9 1 0.75000000 0.51267239 0.72562544 1.0
Hf Hf10 1 0.75000000 0.98732761 0.22562544 1.0
Hf Hf11 1 0.25000000 0.01267239 0.77437456 1.0
Hf Hf12 1 0.25000000 0.81298485 0.37230761 1.0
Hf Hf13 1 0.75000000 0.18701515 0.62769239 1.0
Hf Hf14 1 0.75000000 0.31298485 0.12769239 1.0
Hf Hf15 1 0.25000000 0.68701515 0.87230761 1.0
Hf Hf16 1 0.25000000 0.76068324 0.16681676 1.0
Hf Hf17 1 0.75000000 0.23931676 0.83318324 1.0
Hf Hf18 1 0.75000000 0.26068324 0.33318324 1.0
Hf Hf19 1 0.25000000 0.73931676 0.66681676 1.0
Ni Ni20 1 0.25000000 0.36705052 0.41668460 1.0
Ni Ni21 1 0.75000000 0.63294948 0.58331540 1.0
Ni Ni22 1 0.75000000 0.86705052 0.08331540 1.0
Ni Ni23 1 0.25000000 0.13294948 0.91668460 1.0
As As24 1 0.25000000 0.51079800 0.11809193 1.0
As As25 1 0.75000000 0.48920200 0.88190807 1.0
As As26 1 0.75000000 0.01079800 0.38190807 1.0
As As27 1 0.25000000 0.98920200 0.61809193 1.0
As As28 1 0.25000000 0.18980312 0.22000398 1.0
As As29 1 0.75000000 0.81019688 0.77999602 1.0
As As30 1 0.75000000 0.68980312 0.27999602 1.0
As As31 1 0.25000000 0.31019688 0.72000398 1.0
P P32 1 0.25000000 0.81358822 0.00983498 1.0
P P33 1 0.75000000 0.18641178 0.99016502 1.0
P P34 1 0.75000000 0.31358822 0.49016502 1.0
P P35 1 0.25000000 0.68641178 0.50983498 1.0
