Basic Information
Formula
LuAsPt
MP-ID
mp-1102150
Elements
3
Sites
12
Density
12.4028
g/cm³
Volume
238.30
ų
Cell a
4.2426
Å
Cell b
4.2426
Å
Cell c
15.2876
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 23.27 | 3.8219 | 3.4 | (0,0,0,4) |
| 24.22 | 3.6742 | 1.9 | (1,0,-1,0) |
| 24.92 | 3.5724 | 5.2 | (1,-1,0,1) |
| 24.92 | 3.5724 | 10.4 | (1,0,-1,1) |
| 29.98 | 2.9803 | 1.6 | (1,0,-1,3) |
| 33.84 | 2.6487 | 100.0 | (1,0,-1,4) |
| 38.30 | 2.3502 | 12.0 | (1,0,-1,5) |
| 42.62 | 2.1213 | 56.9 | (2,-1,-1,0) |
| 47.58 | 1.9110 | 11.3 | (0,0,0,8) |
| 49.12 | 1.8547 | 2.8 | (2,-1,-1,4) |
| 50.01 | 1.8240 | 2.5 | (2,0,-2,1) |
| 54.09 | 1.6954 | 1.1 | (1,0,-1,8) |
| 55.50 | 1.6557 | 24.6 | (2,0,-2,4) |
| 58.62 | 1.5747 | 3.6 | (2,0,-2,5) |
| 60.00 | 1.5418 | 5.2 | (1,0,-1,9) |
| 65.77 | 1.4198 | 25.8 | (2,-1,-1,8) |
| 67.76 | 1.3830 | 1.4 | (3,-1,-2,1) |
| 72.41 | 1.3052 | 14.9 | (3,-1,-2,4) |
| 72.41 | 1.3052 | 7.5 | (2,1,-3,4) |
| 75.14 | 1.2644 | 3.5 | (3,-1,-2,5) |
| 76.36 | 1.2472 | 2.6 | (2,0,-2,9) |
| 78.02 | 1.2247 | 9.8 | (3,0,-3,0) |
| 79.65 | 1.2037 | 6.5 | (1,0,-1,12) |
| 86.99 | 1.1200 | 2.4 | (1,0,-1,13) |
Energy Properties
Formation Energy/atom
-1.33283
eV/atom
Energy/atom
-36.09121
eV/atom
Energy above Hull
0.0322
eV/atom
Uncorrected Energy
-6.2383
eV/atom
Volume/atom
19.86
ų
c/a Ratio
3.6034
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
0.000
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.243%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4544
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-1102150
Reference Citation
The crystal structure and related material properties of LuAsPt were obtained from the Materials Project database (MP-ID: mp-1102150, 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_LuAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24254634
_cell_length_b 4.24254634
_cell_length_c 15.28763000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000523
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAsPt
_chemical_formula_sum 'Lu4 As4 Pt4'
_cell_volume 238.29995501
_cell_formula_units_Z 4
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 0.50000000 1.0
Lu Lu1 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu2 1 0.00000000 0.00000000 0.25000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.75000000 1.0
As As4 1 0.33333300 0.66666700 0.88637600 1.0
As As5 1 0.66666700 0.33333300 0.11362400 1.0
As As6 1 0.66666700 0.33333300 0.38637600 1.0
As As7 1 0.33333300 0.66666700 0.61362400 1.0
Pt Pt8 1 0.33333300 0.66666700 0.36350400 1.0
Pt Pt9 1 0.66666700 0.33333300 0.63649600 1.0
Pt Pt10 1 0.66666700 0.33333300 0.86350400 1.0
Pt Pt11 1 0.33333300 0.66666700 0.13649600 1.0
