Basic Information
Formula
LuPPt
MP-ID
mp-10193
Elements
3
Sites
3
Density
12.3065
g/cm³
Volume
54.11
ų
Cell a
4.0720
Å
Cell b
4.0720
Å
Cell c
3.7682
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.61 | 3.7682 | 1.7 | (0,0,0,1) |
| 25.25 | 3.5265 | 12.9 | (0,1,-1,0) |
| 25.25 | 3.5265 | 25.8 | (1,0,-1,0) |
| 34.84 | 2.5748 | 50.0 | (0,1,-1,1) |
| 34.84 | 2.5748 | 100.0 | (1,0,-1,1) |
| 44.50 | 2.0360 | 39.5 | (1,1,-2,0) |
| 44.50 | 2.0360 | 19.8 | (2,-1,-1,0) |
| 48.31 | 1.8841 | 15.6 | (0,0,0,2) |
| 51.85 | 1.7632 | 1.9 | (0,2,-2,0) |
| 51.85 | 1.7632 | 3.9 | (2,0,-2,0) |
| 55.28 | 1.6618 | 9.7 | (1,0,-1,2) |
| 57.73 | 1.5971 | 11.9 | (0,2,-2,1) |
| 57.73 | 1.5971 | 23.8 | (2,0,-2,1) |
| 67.76 | 1.3829 | 22.8 | (1,1,-2,2) |
| 67.76 | 1.3829 | 11.4 | (2,-1,-1,2) |
| 70.67 | 1.3329 | 3.1 | (2,1,-3,0) |
| 70.67 | 1.3329 | 1.6 | (3,-1,-2,0) |
| 73.57 | 1.2874 | 4.2 | (2,0,-2,2) |
| 75.69 | 1.2566 | 21.6 | (2,1,-3,1) |
| 75.69 | 1.2566 | 10.8 | (3,-1,-2,1) |
| 81.31 | 1.1833 | 13.5 | (1,0,-1,3) |
| 81.96 | 1.1755 | 3.4 | (0,3,-3,0) |
| 81.96 | 1.1755 | 6.9 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-1.45487
eV/atom
Energy/atom
-34.31143
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.3114
eV/atom
Volume/atom
18.04
ų
c/a Ratio
0.9254
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
Lu · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
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
2.6302
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.812%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4564
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.958
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-10193
Reference Citation
The crystal structure and related material properties of LuPPt were obtained from the Materials Project database (MP-ID: mp-10193, 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_LuPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07203027
_cell_length_b 4.07203101
_cell_length_c 3.76820227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999407
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuPPt
_chemical_formula_sum 'Lu1 P1 Pt1'
_cell_volume 54.11117180
_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 0.00000000 1.0
P P1 1 0.66666700 0.33333300 0.50000000 1.0
Pt Pt2 1 0.33333300 0.66666700 0.50000000 1.0
