Hf5ZrPaPt10
高熵材料 HEAMP-ID: mp-3293616 · Space group: C2/m (#12)
Basic Information
Formula
Hf5ZrPaPt10
MP-ID
mp-3293616
Elements
4
Sites
34
Density
17.1155
g/cm³
Volume
614.24
ų
Cell a
8.1911
Å
Cell b
8.1911
Å
Cell c
9.6154
Å
α Angle
90.28
°
β Angle
90.28
°
γ Angle
107.80
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.38 | 6.6181 | 7.4 | (1,-1,0) |
| 14.58 | 6.0773 | 2.9 | (0,1,-1) |
| 14.58 | 6.0773 | 2.9 | (1,0,-1) |
| 14.67 | 6.0369 | 5.3 | (1,0,1) |
| 18.38 | 4.8262 | 3.3 | (1,1,0) |
| 18.46 | 4.8075 | 3.4 | (0,0,2) |
| 22.80 | 3.8995 | 1.0 | (0,2,0) |
| 22.80 | 3.8995 | 1.0 | (2,0,0) |
| 22.86 | 3.8896 | 2.2 | (1,-1,2) |
| 24.06 | 3.6986 | 7.3 | (1,-2,-1) |
| 24.06 | 3.6986 | 7.3 | (2,-1,1) |
| 26.05 | 3.4205 | 7.6 | (1,1,-2) |
| 26.28 | 3.3917 | 3.5 | (1,1,2) |
| 28.55 | 3.1264 | 1.7 | (2,1,0) |
| 29.60 | 3.0184 | 2.6 | (2,0,2) |
| 30.13 | 2.9661 | 1.4 | (2,1,1) |
| 30.22 | 2.9574 | 1.3 | (1,0,3) |
| 31.00 | 2.8846 | 2.5 | (1,-1,3) |
| 32.82 | 2.7292 | 4.4 | (1,-3,0) |
| 32.82 | 2.7292 | 4.4 | (3,-1,0) |
| 32.86 | 2.7258 | 10.0 | (2,-2,2) |
| 33.43 | 2.6804 | 9.6 | (1,1,-3) |
| 33.70 | 2.6596 | 3.8 | (1,1,3) |
| 34.08 | 2.6308 | 18.1 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-1.23422
eV/atom
Energy/atom
-50.66011
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-50.6601
eV/atom
Volume/atom
18.07
ų
c/a Ratio
1.1739
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0108
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.588
Element Family
5d-TM
Solute Fraction
0.412
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0054
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3588
J/mol·K
Ω Parameter
0.3973
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4682
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.675
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7252
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293616
Reference Citation
The crystal structure and related material properties of Hf5ZrPaPt10 were obtained from the Materials Project database (MP-ID: mp-3293616, 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_Hf5ZrPaPt10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19105975
_cell_length_b 8.19106103
_cell_length_c 9.61542030
_cell_angle_alpha 90.28487959
_cell_angle_beta 90.28487915
_cell_angle_gamma 107.79603324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZrPaPt10
_chemical_formula_sum 'Hf10 Zr2 Pa2 Pt20'
_cell_volume 614.24084234
_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 0.69413147 0.30586853 0.00000000 1.0
Hf Hf1 1 0.30586853 0.69413147 0.00000000 1.0
Hf Hf2 1 0.80947938 0.19052062 0.50000000 1.0
Hf Hf3 1 0.19052062 0.80947938 0.50000000 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf6 1 0.99697444 0.50694194 0.25180336 1.0
Hf Hf7 1 0.00302556 0.49305806 0.74819664 1.0
Hf Hf8 1 0.49305806 0.00302556 0.74819664 1.0
Hf Hf9 1 0.50694194 0.99697444 0.25180336 1.0
Zr Zr10 1 0.18284611 0.18284611 0.68529893 1.0
Zr Zr11 1 0.81715389 0.81715389 0.31470107 1.0
Pa Pa12 1 0.31368298 0.31368298 0.18587968 1.0
Pa Pa13 1 0.68631702 0.68631702 0.81412032 1.0
Pt Pt14 1 0.85603414 0.14836240 0.20937844 1.0
Pt Pt15 1 0.14396586 0.85163760 0.79062156 1.0
Pt Pt16 1 0.64922041 0.35318150 0.70654516 1.0
Pt Pt17 1 0.64681850 0.35077959 0.29345484 1.0
Pt Pt18 1 0.35077959 0.64681850 0.29345484 1.0
Pt Pt19 1 0.35318150 0.64922041 0.70654516 1.0
Pt Pt20 1 0.85163760 0.14396586 0.79062156 1.0
Pt Pt21 1 0.14836240 0.85603414 0.20937844 1.0
Pt Pt22 1 0.93810979 0.64378536 0.00012298 1.0
Pt Pt23 1 0.06189021 0.35621464 0.99987702 1.0
Pt Pt24 1 0.56452478 0.85634212 0.50137114 1.0
Pt Pt25 1 0.14365788 0.43547522 0.49862886 1.0
Pt Pt26 1 0.43547522 0.14365788 0.49862886 1.0
Pt Pt27 1 0.85634212 0.56452478 0.50137114 1.0
Pt Pt28 1 0.35621464 0.06189021 0.99987702 1.0
Pt Pt29 1 0.64378536 0.93810979 0.00012298 1.0
Pt Pt30 1 0.10581465 0.10581465 0.39479361 1.0
Pt Pt31 1 0.89418535 0.89418535 0.60520639 1.0
Pt Pt32 1 0.39389832 0.39389832 0.89160659 1.0
Pt Pt33 1 0.60610168 0.60610168 0.10839341 1.0
