Basic Information
Formula
HfAlPt
MP-ID
mp-1181237
Elements
3
Sites
9
Density
12.8024
g/cm³
Volume
155.86
ų
Cell a
3.9644
Å
Cell b
6.7378
Å
Cell c
6.7378
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 15.18 | 5.8351 | 8.0 | (0,1,-1,-1) |
| 15.18 | 5.8351 | 4.0 | (0,0,0,1) |
| 22.43 | 3.9644 | 10.7 | (1,0,-1,0) |
| 26.46 | 3.3689 | 20.9 | (0,2,-2,-1) |
| 26.46 | 3.3689 | 41.7 | (0,1,-1,-2) |
| 27.19 | 3.2792 | 21.6 | (1,1,-2,-1) |
| 27.19 | 3.2792 | 10.8 | (1,0,-1,1) |
| 30.64 | 2.9176 | 16.3 | (0,2,-2,-2) |
| 30.64 | 2.9176 | 8.2 | (0,0,0,2) |
| 34.95 | 2.5672 | 32.3 | (1,2,-3,-1) |
| 34.95 | 2.5672 | 64.7 | (1,1,-2,-2) |
| 38.30 | 2.3498 | 100.0 | (1,2,-3,-2) |
| 38.30 | 2.3498 | 50.0 | (1,0,-1,2) |
| 40.92 | 2.2055 | 6.8 | (0,3,-3,-2) |
| 40.92 | 2.2055 | 6.8 | (0,2,-2,-3) |
| 40.92 | 2.2055 | 3.4 | (0,1,-1,-3) |
| 40.92 | 2.2055 | 3.4 | (0,1,-1,2) |
| 45.78 | 1.9822 | 36.7 | (2,0,-2,0) |
| 46.70 | 1.9450 | 30.0 | (0,3,-3,-3) |
| 46.70 | 1.9450 | 15.0 | (0,0,0,3) |
| 47.16 | 1.9273 | 7.5 | (1,3,-4,-2) |
| 47.16 | 1.9273 | 7.5 | (1,3,-4,-1) |
| 47.16 | 1.9273 | 15.0 | (1,2,-3,-3) |
| 47.16 | 1.9273 | 15.0 | (1,1,-2,-3) |
Energy Properties
Formation Energy/atom
-1.13863
eV/atom
Energy/atom
-35.59571
eV/atom
Energy above Hull
0.0061
eV/atom
Uncorrected Energy
-35.5957
eV/atom
Volume/atom
17.32
ų
c/a Ratio
1.6996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2682
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.878%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4090
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1181237
Reference Citation
The crystal structure and related material properties of HfAlPt were obtained from the Materials Project database (MP-ID: mp-1181237, 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_HfAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96436083
_cell_length_b 6.73784247
_cell_length_c 6.73780032
_cell_angle_alpha 120.00020996
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAlPt
_chemical_formula_sum 'Hf3 Al3 Pt3'
_cell_volume 155.86258622
_cell_formula_units_Z 3
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 0.00000000 0.58360791 1.00000000 1.0
Hf Hf1 1 0.00000000 0.41635209 0.41637331 1.0
Hf Hf2 1 0.00000000 0.99997979 0.58362669 1.0
Al Al3 1 0.50000000 0.24814127 0.00000000 1.0
Al Al4 1 0.50000000 0.75181694 0.75184406 1.0
Al Al5 1 0.50000000 0.99997188 0.24815594 1.0
Pt Pt6 1 0.50000000 0.33333956 0.66666310 1.0
Pt Pt7 1 0.50000000 0.66667647 0.33333690 1.0
Pt Pt8 1 0.00000000 1.00001309 1.00000000 1.0
