LiYb3Bi2H
High-Entropy Materials HEAMP-ID: mp-3293073 · Space group: Pnma (#62)
Basic Information
Formula
LiYb3Bi2H
MP-ID
mp-3293073
Elements
4
Sites
28
Density
9.1979
g/cm³
Volume
682.44
ų
Cell a
4.5752
Å
Cell b
12.1927
Å
Cell c
12.2337
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.48 | 6.1168 | 1.5 | (0,0,2) |
| 16.21 | 5.4674 | 3.4 | (0,1,2) |
| 20.57 | 4.3180 | 17.3 | (0,2,2) |
| 20.73 | 4.2853 | 18.8 | (1,0,1) |
| 23.00 | 3.8673 | 10.4 | (0,1,3) |
| 23.06 | 3.8570 | 8.1 | (0,3,1) |
| 24.32 | 3.6593 | 19.4 | (1,2,0) |
| 25.38 | 3.5087 | 65.0 | (1,1,2) |
| 25.41 | 3.5058 | 1.7 | (1,2,1) |
| 26.29 | 3.3895 | 2.3 | (0,2,3) |
| 26.33 | 3.3851 | 30.5 | (0,3,2) |
| 28.42 | 3.1403 | 76.5 | (1,2,2) |
| 29.30 | 3.0482 | 5.3 | (0,4,0) |
| 29.34 | 3.0442 | 100.0 | (1,0,3) |
| 30.13 | 2.9665 | 19.4 | (0,1,4) |
| 30.22 | 2.9577 | 38.1 | (0,4,1) |
| 30.26 | 2.9535 | 66.8 | (1,1,3) |
| 30.31 | 2.9489 | 39.5 | (1,3,1) |
| 32.76 | 2.7337 | 50.7 | (0,2,4) |
| 32.83 | 2.7282 | 40.6 | (0,4,2) |
| 32.89 | 2.7235 | 1.9 | (1,2,3) |
| 32.91 | 2.7213 | 75.4 | (1,3,2) |
| 35.38 | 2.5367 | 17.9 | (1,4,0) |
| 36.08 | 2.4891 | 31.5 | (1,1,4) |
Energy Properties
Formation Energy/atom
-0.55858
eV/atom
Energy/atom
-33.76350
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.7635
eV/atom
Volume/atom
24.37
ų
c/a Ratio
2.6739
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.4396
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.007970
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2770
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6173
J/mol·K
Ω Parameter
1.0766
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.336%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5044
smaller = more stable mixing
VEC
7.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.830
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9212
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293073
Reference Citation
The crystal structure and related material properties of LiYb3Bi2H were obtained from the Materials Project database (MP-ID: mp-3293073, 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_LiYb3Bi2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57519932
_cell_length_b 12.19266936
_cell_length_c 12.23365564
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb3Bi2H
_chemical_formula_sum 'Li4 Yb12 Bi8 H4'
_cell_volume 682.44093170
_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
Li Li0 1 0.25000000 0.13243136 0.86147354 1.0
Li Li1 1 0.25000000 0.63243136 0.63852646 1.0
Li Li2 1 0.75000000 0.86756864 0.13852646 1.0
Li Li3 1 0.75000000 0.36756864 0.36147354 1.0
Yb Yb4 1 0.25000000 0.05927673 0.62466247 1.0
Yb Yb5 1 0.25000000 0.55927673 0.87533753 1.0
Yb Yb6 1 0.75000000 0.94072327 0.37533753 1.0
Yb Yb7 1 0.75000000 0.44072327 0.12466247 1.0
Yb Yb8 1 0.25000000 0.35884116 0.56512090 1.0
Yb Yb9 1 0.25000000 0.85884116 0.93487910 1.0
Yb Yb10 1 0.75000000 0.64115884 0.43487910 1.0
Yb Yb11 1 0.75000000 0.14115884 0.06512090 1.0
Yb Yb12 1 0.25000000 0.22323758 0.28509420 1.0
Yb Yb13 1 0.25000000 0.72323758 0.21490580 1.0
Yb Yb14 1 0.75000000 0.77676242 0.71490580 1.0
Yb Yb15 1 0.75000000 0.27676242 0.78509420 1.0
Bi Bi16 1 0.25000000 0.48729630 0.32264252 1.0
Bi Bi17 1 0.25000000 0.98729630 0.17735748 1.0
Bi Bi18 1 0.75000000 0.51270370 0.67735748 1.0
Bi Bi19 1 0.75000000 0.01270370 0.82264252 1.0
Bi Bi20 1 0.25000000 0.31650799 0.98928729 1.0
Bi Bi21 1 0.25000000 0.81650799 0.51071271 1.0
Bi Bi22 1 0.75000000 0.68349201 0.01071271 1.0
Bi Bi23 1 0.75000000 0.18349201 0.48928729 1.0
H H24 1 0.25000000 0.22987099 0.72073543 1.0
H H25 1 0.25000000 0.72987099 0.77926457 1.0
H H26 1 0.75000000 0.77012901 0.27926457 1.0
H H27 1 0.75000000 0.27012901 0.22073543 1.0
