Basic Information
Formula
Li3CeBi2
MP-ID
mp-1018762
Elements
3
Sites
6
Density
6.6112
g/cm³
Volume
145.40
ų
Cell a
4.7223
Å
Cell b
4.7223
Å
Cell c
7.5289
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 |
|---|---|---|---|
| 11.75 | 7.5289 | 8.5 | (0,0,0,1) |
| 21.73 | 4.0897 | 1.3 | (1,0,-1,0) |
| 23.63 | 3.7644 | 9.3 | (0,0,0,2) |
| 24.77 | 3.5937 | 100.0 | (1,0,-1,1) |
| 32.32 | 2.7697 | 29.7 | (1,0,-1,2) |
| 32.32 | 2.7697 | 14.9 | (1,-1,0,2) |
| 35.78 | 2.5096 | 1.5 | (0,0,0,3) |
| 38.11 | 2.3612 | 12.5 | (1,1,-2,0) |
| 38.11 | 2.3612 | 25.0 | (2,-1,-1,0) |
| 40.02 | 2.2530 | 1.8 | (2,-1,-1,1) |
| 42.25 | 2.1390 | 25.0 | (1,0,-1,3) |
| 45.34 | 2.0003 | 3.6 | (1,1,-2,2) |
| 45.34 | 2.0003 | 7.2 | (2,-1,-1,2) |
| 45.99 | 1.9733 | 13.2 | (2,0,-2,1) |
| 45.99 | 1.9733 | 6.6 | (2,-2,0,1) |
| 48.36 | 1.8822 | 5.9 | (0,0,0,4) |
| 50.81 | 1.7969 | 8.5 | (2,0,-2,2) |
| 50.81 | 1.7969 | 4.2 | (2,-2,0,2) |
| 53.27 | 1.7197 | 1.9 | (2,-1,-1,3) |
| 58.20 | 1.5852 | 6.6 | (2,0,-2,3) |
| 58.20 | 1.5852 | 3.3 | (2,-2,0,3) |
| 61.21 | 1.5142 | 5.7 | (2,1,-3,1) |
| 61.21 | 1.5142 | 5.7 | (3,-1,-2,1) |
| 61.21 | 1.5142 | 5.7 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
-0.84414
eV/atom
Energy/atom
-26.67835
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6784
eV/atom
Volume/atom
24.23
ų
c/a Ratio
1.5943
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0449
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007190
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
0.1251
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4763
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.405
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018762
Reference Citation
The crystal structure and related material properties of Li3CeBi2 were obtained from the Materials Project database (MP-ID: mp-1018762, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li3CeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72231939
_cell_length_b 4.72231939
_cell_length_c 7.52886369
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997775
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CeBi2
_chemical_formula_sum 'Li3 Ce1 Bi2'
_cell_volume 145.40216647
_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 0.66666700 0.33333300 0.64463370 1.0
Li Li1 1 0.33333300 0.66666700 0.35536630 1.0
Li Li2 1 -0.00000000 -0.00000000 0.50000000 1.0
Ce Ce3 1 -0.00000000 -0.00000000 -0.00000000 1.0
Bi Bi4 1 0.66666700 0.33333300 0.25459200 1.0
Bi Bi5 1 0.33333300 0.66666700 0.74540800 1.0
