Li2Yb8GePd22
High-Entropy Materials HEAMP-ID: mp-3296906 · Space group: Pmmm (#47)
Basic Information
Formula
Li2Yb8GePd22
MP-ID
mp-3296906
Elements
4
Sites
33
Density
11.5429
g/cm³
Volume
548.40
ų
Cell a
8.0240
Å
Cell b
8.1498
Å
Cell c
8.3860
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 10.55 | 8.3860 | 3.4 | (0,0,1) |
| 10.86 | 8.1498 | 1.4 | (0,1,0) |
| 21.19 | 4.1930 | 3.0 | (0,0,2) |
| 21.81 | 4.0749 | 2.6 | (0,2,0) |
| 24.60 | 3.6192 | 1.2 | (2,0,1) |
| 30.59 | 2.9223 | 1.4 | (0,2,2) |
| 30.85 | 2.8988 | 4.9 | (2,0,2) |
| 31.29 | 2.8589 | 5.2 | (2,2,0) |
| 34.71 | 2.5844 | 1.2 | (0,3,1) |
| 38.10 | 2.3621 | 100.0 | (2,2,2) |
| 39.53 | 2.2799 | 1.8 | (0,3,2) |
| 43.15 | 2.0965 | 19.2 | (0,0,4) |
| 44.47 | 2.0375 | 16.7 | (0,4,0) |
| 45.20 | 2.0060 | 16.5 | (4,0,0) |
| 45.38 | 1.9987 | 3.2 | (2,2,3) |
| 49.75 | 1.8326 | 1.2 | (0,4,2) |
| 50.43 | 1.8096 | 1.0 | (4,0,2) |
| 54.26 | 1.6906 | 1.7 | (2,2,4) |
| 55.10 | 1.6669 | 1.1 | (2,4,2) |
| 63.69 | 1.4611 | 10.6 | (0,4,4) |
| 64.27 | 1.4494 | 10.6 | (4,0,4) |
| 65.27 | 1.4295 | 9.6 | (4,4,0) |
| 69.47 | 1.3530 | 1.3 | (4,4,2) |
| 75.75 | 1.2557 | 11.5 | (2,2,6) |
Energy Properties
Formation Energy/atom
-0.92449
eV/atom
Energy/atom
-25.65208
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-25.6521
eV/atom
Volume/atom
16.62
ų
c/a Ratio
1.0451
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8897
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3969
J/mol·K
Ω Parameter
0.6945
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.255%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5145
smaller = more stable mixing
VEC
10.242
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.495
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6418
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296906
Reference Citation
The crystal structure and related material properties of Li2Yb8GePd22 were obtained from the Materials Project database (MP-ID: mp-3296906, 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_Li2Yb8GePd22
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02402367
_cell_length_b 8.14982589
_cell_length_c 8.38603921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Yb8GePd22
_chemical_formula_sum 'Li2 Yb8 Ge1 Pd22'
_cell_volume 548.39996728
_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 0.26272524 0.50000000 0.00000000 1.0
Li Li1 1 0.73727476 0.50000000 0.00000000 1.0
Yb Yb2 1 0.25175509 0.24710061 0.25769864 1.0
Yb Yb3 1 0.74824491 0.75289939 0.74230136 1.0
Yb Yb4 1 0.74824491 0.75289939 0.25769864 1.0
Yb Yb5 1 0.74824491 0.24710061 0.74230136 1.0
Yb Yb6 1 0.25175509 0.24710061 0.74230136 1.0
Yb Yb7 1 0.25175509 0.75289939 0.25769864 1.0
Yb Yb8 1 0.25175509 0.75289939 0.74230136 1.0
Yb Yb9 1 0.74824491 0.24710061 0.25769864 1.0
Ge Ge10 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd11 1 0.00000000 0.25814533 0.50000000 1.0
Pd Pd12 1 0.50000000 0.27749951 0.00000000 1.0
Pd Pd13 1 0.00000000 0.74185467 0.50000000 1.0
Pd Pd14 1 0.50000000 0.72250049 0.00000000 1.0
Pd Pd15 1 0.50000000 0.00000000 0.26235975 1.0
Pd Pd16 1 0.25787632 0.00000000 0.50000000 1.0
Pd Pd17 1 0.50000000 0.00000000 0.73764025 1.0
Pd Pd18 1 0.74212368 0.00000000 0.50000000 1.0
Pd Pd19 1 0.00000000 0.50000000 0.26125307 1.0
Pd Pd20 1 0.00000000 0.50000000 0.73874693 1.0
Pd Pd21 1 0.25353524 0.50000000 0.50000000 1.0
Pd Pd22 1 0.74646476 0.50000000 0.50000000 1.0
Pd Pd23 1 0.50000000 0.25430064 0.50000000 1.0
Pd Pd24 1 0.50000000 0.74569936 0.50000000 1.0
Pd Pd25 1 0.50000000 0.50000000 0.25305633 1.0
Pd Pd26 1 0.50000000 0.50000000 0.74694367 1.0
Pd Pd27 1 0.30070343 0.00000000 0.00000000 1.0
Pd Pd28 1 0.69929657 0.00000000 0.00000000 1.0
Pd Pd29 1 0.00000000 0.30133445 0.00000000 1.0
Pd Pd30 1 0.00000000 0.69866555 0.00000000 1.0
Pd Pd31 1 0.00000000 0.00000000 0.28449917 1.0
Pd Pd32 1 0.00000000 0.00000000 0.71550083 1.0
