Lu2HfPt9
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295681 · Space group: P4/mmm (#123)
Basic Information
Formula
Lu2HfPt9
MP-ID
mp-3295681
Elements
3
Sites
12
Density
19.3152
g/cm³
Volume
196.37
ų
Cell a
4.0302
Å
Cell b
4.0302
Å
Cell c
12.0901
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 38.70 | 2.3268 | 100.0 | (1,1,3) |
| 44.99 | 2.0151 | 33.0 | (2,0,0) |
| 44.99 | 2.0150 | 16.3 | (0,0,6) |
| 65.51 | 1.4249 | 10.9 | (2,2,0) |
| 65.51 | 1.4249 | 21.5 | (2,0,6) |
| 78.75 | 1.2152 | 26.0 | (3,1,3) |
| 78.76 | 1.2151 | 12.7 | (1,1,9) |
| 83.00 | 1.1634 | 11.4 | (2,2,6) |
Energy Properties
Formation Energy/atom
-1.19879
eV/atom
Energy/atom
-49.92384
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-49.9238
eV/atom
Volume/atom
16.36
ų
c/a Ratio
2.9999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0171
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.750
Element Family
5d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7215
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.9982
J/mol·K
Ω Parameter
0.8988
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.412%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4331
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.750
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6567
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295681
Reference Citation
The crystal structure and related material properties of Lu2HfPt9 were obtained from the Materials Project database (MP-ID: mp-3295681, 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
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Raw CIF Data
# generated using pymatgen
data_Lu2HfPt9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03019852
_cell_length_b 4.03019852
_cell_length_c 12.09004824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2HfPt9
_chemical_formula_sum 'Lu2 Hf1 Pt9'
_cell_volume 196.37260934
_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
Lu Lu0 1 0.00000000 0.00000000 0.33386857 1.0
Lu Lu1 1 0.00000000 0.00000000 0.66613143 1.0
Hf Hf2 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt4 1 0.50000000 0.50000000 0.33075321 1.0
Pt Pt5 1 0.50000000 0.50000000 0.66924679 1.0
Pt Pt6 1 0.50000000 0.00000000 0.16184571 1.0
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt8 1 0.50000000 0.00000000 0.83815429 1.0
Pt Pt9 1 0.00000000 0.50000000 0.16184571 1.0
Pt Pt10 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt11 1 0.00000000 0.50000000 0.83815429 1.0
