LiTm(NiPt)2
High-Entropy Materials HEAMP-ID: mp-3248884 · Space group: Imm2 (#44)
Basic Information
Formula
LiTm(NiPt)2
MP-ID
mp-3248884
Elements
4
Sites
6
Density
12.4134
g/cm³
Volume
91.42
ų
Cell a
4.8419
Å
Cell b
5.0485
Å
Cell c
5.0485
Å
α Angle
63.89
°
β Angle
61.34
°
γ Angle
61.34
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.84 | 4.2621 | 23.6 | (0,1,0) |
| 22.26 | 3.9946 | 72.1 | (1,1,1) |
| 22.26 | 3.9946 | 72.1 | (1,0,0) |
| 24.82 | 3.5877 | 37.7 | (1,1,0) |
| 25.20 | 3.5342 | 57.0 | (0,1,1) |
| 33.55 | 2.6713 | 1.9 | (0,1,-1) |
| 35.66 | 2.5178 | 15.9 | (1,2,1) |
| 35.66 | 2.5178 | 15.9 | (1,0,-1) |
| 37.14 | 2.4209 | 43.3 | (2,1,1) |
| 40.63 | 2.2205 | 100.0 | (1,2,0) |
| 40.63 | 2.2205 | 100.0 | (1,1,-1) |
| 41.91 | 2.1558 | 26.0 | (0,2,1) |
| 42.42 | 2.1310 | 97.4 | (0,2,0) |
| 42.68 | 2.1186 | 44.2 | (1,2,2) |
| 42.68 | 2.1186 | 44.2 | (1,-1,-1) |
| 42.97 | 2.1051 | 24.2 | (2,2,1) |
| 42.97 | 2.1051 | 24.2 | (2,1,0) |
| 45.41 | 1.9973 | 38.6 | (2,2,2) |
| 45.41 | 1.9973 | 38.6 | (2,0,0) |
| 50.90 | 1.7939 | 22.3 | (2,2,0) |
| 51.73 | 1.7671 | 10.7 | (0,2,2) |
| 53.03 | 1.7269 | 1.4 | (0,1,-2) |
| 53.03 | 1.7269 | 1.4 | (0,2,-1) |
| 54.93 | 1.6714 | 3.4 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.73602
eV/atom
Energy/atom
-28.14379
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.1438
eV/atom
Volume/atom
15.24
ų
c/a Ratio
1.0427
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8719
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.7293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.367%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4923
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.783
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248884
Reference Citation
The crystal structure and related material properties of LiTm(NiPt)2 were obtained from the Materials Project database (MP-ID: mp-3248884, 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_LiTm(NiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84187941
_cell_length_b 5.04847007
_cell_length_c 5.04847020
_cell_angle_alpha 63.89313812
_cell_angle_beta 61.34466941
_cell_angle_gamma 61.34466803
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm(NiPt)2
_chemical_formula_sum 'Li1 Tm1 Ni2 Pt2'
_cell_volume 91.42214051
_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
Li Li0 1 0.51214636 0.48785364 0.48785364 1.0
Tm Tm1 1 0.75015436 0.74984564 0.74984564 1.0
Ni Ni2 1 0.62193720 0.12885751 0.12885751 1.0
Ni Ni3 1 0.12034779 0.12885751 0.12885751 1.0
Pt Pt4 1 0.12270665 0.12934461 0.62524209 1.0
Pt Pt5 1 0.12270665 0.62524209 0.12934461 1.0
