Hf10Ni2AsP5
High-Entropy Materials HEAMP-ID: mp-3292697 · Space group: P2_1/m (#11)
Basic Information
Formula
Hf10Ni2AsP5
MP-ID
mp-3292697
Elements
4
Sites
36
Density
11.4007
g/cm³
Volume
621.08
ų
Cell a
3.5915
Å
Cell b
10.1349
Å
Cell c
17.0628
Å
α Angle
90.08
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/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 |
|---|---|---|---|
| 10.16 | 8.7087 | 3.8 | (0,1,1) |
| 17.87 | 4.9627 | 6.6 | (0,1,-3) |
| 17.89 | 4.9572 | 9.1 | (0,1,3) |
| 18.26 | 4.8595 | 1.6 | (0,2,-1) |
| 18.27 | 4.8560 | 1.6 | (0,2,1) |
| 22.63 | 3.9298 | 2.4 | (0,1,4) |
| 26.33 | 3.3853 | 3.0 | (1,1,0) |
| 26.85 | 3.3208 | 1.1 | (1,1,-1) |
| 26.85 | 3.3203 | 1.6 | (1,1,1) |
| 26.90 | 3.3148 | 14.2 | (0,3,-1) |
| 26.91 | 3.3132 | 9.7 | (0,3,1) |
| 27.31 | 3.2655 | 18.9 | (0,2,-4) |
| 27.35 | 3.2613 | 15.2 | (0,2,4) |
| 28.36 | 3.1471 | 20.8 | (1,1,-2) |
| 28.37 | 3.1461 | 18.7 | (1,1,2) |
| 28.40 | 3.1424 | 3.6 | (0,3,-2) |
| 28.43 | 3.1396 | 7.5 | (0,3,2) |
| 30.73 | 2.9095 | 47.9 | (1,1,-3) |
| 30.74 | 2.9084 | 58.0 | (1,1,3) |
| 30.96 | 2.8883 | 1.1 | (1,2,-1) |
| 30.97 | 2.8876 | 3.5 | (1,2,1) |
| 31.59 | 2.8323 | 18.3 | (0,2,-5) |
| 31.63 | 2.8288 | 13.6 | (0,2,5) |
| 32.31 | 2.7707 | 1.4 | (1,2,2) |
Energy Properties
Formation Energy/atom
-1.14699
eV/atom
Energy/atom
-30.88007
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8801
eV/atom
Volume/atom
17.25
ų
c/a Ratio
4.7508
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0250
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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
0.278
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0871
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0379
J/mol·K
Ω Parameter
0.3224
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4147
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.580
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7842
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292697
Reference Citation
The crystal structure and related material properties of Hf10Ni2AsP5 were obtained from the Materials Project database (MP-ID: mp-3292697, 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_Hf10Ni2AsP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59154251
_cell_length_b 10.13492178
_cell_length_c 17.06278241
_cell_angle_alpha 90.07502971
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf10Ni2AsP5
_chemical_formula_sum 'Hf20 Ni4 As2 P10'
_cell_volume 621.08478924
_cell_formula_units_Z 2
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 0.12000380 0.47704326 1.0
Hf Hf1 1 0.75000000 0.87999620 0.52295674 1.0
Hf Hf2 1 0.75000000 0.62037545 0.02240499 1.0
Hf Hf3 1 0.25000000 0.37962455 0.97759501 1.0
Hf Hf4 1 0.25000000 0.06336374 0.07801738 1.0
Hf Hf5 1 0.75000000 0.93663626 0.92198262 1.0
Hf Hf6 1 0.75000000 0.56174591 0.42383871 1.0
Hf Hf7 1 0.25000000 0.43825409 0.57616129 1.0
Hf Hf8 1 0.25000000 0.48424711 0.27030170 1.0
Hf Hf9 1 0.75000000 0.51575289 0.72969830 1.0
Hf Hf10 1 0.75000000 0.99202453 0.22825149 1.0
Hf Hf11 1 0.25000000 0.00797547 0.77174851 1.0
Hf Hf12 1 0.25000000 0.81933508 0.37249367 1.0
Hf Hf13 1 0.75000000 0.18066492 0.62750633 1.0
Hf Hf14 1 0.75000000 0.31605197 0.13054425 1.0
Hf Hf15 1 0.25000000 0.68394803 0.86945575 1.0
Hf Hf16 1 0.25000000 0.75682335 0.16624574 1.0
Hf Hf17 1 0.75000000 0.24317665 0.83375426 1.0
Hf Hf18 1 0.75000000 0.25439997 0.33057574 1.0
Hf Hf19 1 0.25000000 0.74560003 0.66942426 1.0
Ni Ni20 1 0.25000000 0.36679408 0.41540400 1.0
Ni Ni21 1 0.75000000 0.63320592 0.58459600 1.0
Ni Ni22 1 0.75000000 0.86795516 0.08324614 1.0
Ni Ni23 1 0.25000000 0.13204484 0.91675386 1.0
As As24 1 0.75000000 0.69005020 0.28029785 1.0
As As25 1 0.25000000 0.30994980 0.71970215 1.0
P P26 1 0.25000000 0.81202132 0.00884646 1.0
P P27 1 0.75000000 0.18797868 0.99115354 1.0
P P28 1 0.75000000 0.31182170 0.48977228 1.0
P P29 1 0.25000000 0.68817830 0.51022772 1.0
P P30 1 0.25000000 0.50887706 0.11619736 1.0
P P31 1 0.75000000 0.49112294 0.88380264 1.0
P P32 1 0.75000000 0.00947272 0.38344450 1.0
P P33 1 0.25000000 0.99052728 0.61655550 1.0
P P34 1 0.25000000 0.18996147 0.21857954 1.0
P P35 1 0.75000000 0.81003853 0.78142046 1.0
