Basic Information
Formula
Li3YBi2
MP-ID
mp-1018782
Elements
3
Sites
6
Density
6.4215
g/cm³
Volume
136.46
ų
Cell a
4.6388
Å
Cell b
4.6373
Å
Cell c
7.3243
Å
α Angle
89.99
°
β Angle
89.98
°
γ Angle
119.99
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.08 | 7.3243 | 21.6 | (0,0,0,1) |
| 22.13 | 4.0176 | 8.9 | (1,0,-1,0) |
| 22.13 | 4.0165 | 9.2 | (1,-1,0,0) |
| 22.13 | 4.0163 | 9.2 | (0,1,-1,0) |
| 24.30 | 3.6622 | 57.8 | (0,0,0,2) |
| 25.28 | 3.5233 | 36.2 | (1,0,-1,1) |
| 25.29 | 3.5221 | 99.5 | (0,1,-1,1) |
| 25.29 | 3.5220 | 99.6 | (1,-1,0,1) |
| 25.29 | 3.5216 | 100.0 | (1,0,-1,-1) |
| 25.29 | 3.5215 | 35.9 | (1,-1,0,-1) |
| 25.29 | 3.5210 | 35.9 | (0,1,-1,-1) |
| 33.09 | 2.7072 | 21.3 | (1,0,-1,2) |
| 33.10 | 2.7066 | 28.1 | (0,1,-1,2) |
| 33.10 | 2.7064 | 28.0 | (1,-1,0,2) |
| 33.11 | 2.7059 | 21.5 | (1,-1,0,-2) |
| 33.11 | 2.7058 | 27.7 | (1,0,-1,-2) |
| 33.11 | 2.7056 | 21.5 | (0,1,-1,-2) |
| 36.81 | 2.4414 | 1.1 | (0,0,0,3) |
| 38.83 | 2.3194 | 46.8 | (2,-1,-1,0) |
| 38.83 | 2.3193 | 46.8 | (1,1,-2,0) |
| 38.84 | 2.3186 | 46.8 | (1,-2,1,0) |
| 40.80 | 2.2114 | 1.1 | (2,-1,-1,1) |
| 40.81 | 2.2114 | 1.2 | (1,1,-2,1) |
| 40.81 | 2.2109 | 1.1 | (2,-1,-1,-1) |
Energy Properties
Formation Energy/atom
-0.80470
eV/atom
Energy/atom
-24.88441
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.8844
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.5789
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
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.1543
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.220%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4697
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.606
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018782
Reference Citation
The crystal structure and related material properties of Li3YBi2 were obtained from the Materials Project database (MP-ID: mp-1018782, 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_Li3YBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63875294
_cell_length_b 4.63725585
_cell_length_c 7.32432463
_cell_angle_alpha 89.99428878
_cell_angle_beta 89.97589152
_cell_angle_gamma 119.99306065
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3YBi2
_chemical_formula_sum 'Li3 Y1 Bi2'
_cell_volume 136.45542753
_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 0.66634210 0.33311883 0.35093707 1.0
Li Li1 1 0.33365790 0.66688117 0.64906293 1.0
Li Li2 1 -0.00000000 -0.00000000 0.50000000 1.0
Y Y3 1 -0.00000000 -0.00000000 -0.00000000 1.0
Bi Bi4 1 0.66715362 0.33368477 0.75258660 1.0
Bi Bi5 1 0.33284638 0.66631523 0.24741340 1.0
