Basic Information
Formula
Li3PrBi2
MP-ID
mp-1018770
Elements
3
Sites
6
Density
6.6759
g/cm³
Volume
144.19
ų
Cell a
4.7079
Å
Cell b
4.7018
Å
Cell c
7.5185
Å
α Angle
90.00
°
β Angle
90.09
°
γ Angle
119.96
°
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 |
|---|---|---|---|
| 11.77 | 7.5185 | 29.7 | (0,0,0,1) |
| 21.79 | 4.0789 | 1.9 | (1,0,-1,0) |
| 21.82 | 4.0736 | 4.4 | (1,-1,0,0) |
| 23.67 | 3.7593 | 31.7 | (0,0,0,2) |
| 24.82 | 3.5879 | 16.6 | (1,0,-1,-1) |
| 24.85 | 3.5830 | 98.9 | (1,-1,0,-1) |
| 24.85 | 3.5830 | 98.9 | (0,1,-1,-1) |
| 24.85 | 3.5826 | 100.0 | (1,0,-1,1) |
| 24.87 | 3.5804 | 32.2 | (1,-1,0,1) |
| 32.36 | 2.7667 | 27.9 | (1,0,-1,-2) |
| 32.39 | 2.7639 | 24.0 | (1,-1,0,-2) |
| 32.39 | 2.7639 | 24.0 | (0,1,-1,-2) |
| 32.42 | 2.7619 | 23.3 | (1,0,-1,2) |
| 32.42 | 2.7615 | 56.9 | (1,-1,0,2) |
| 35.83 | 2.5062 | 5.6 | (0,0,0,3) |
| 38.23 | 2.3539 | 43.3 | (2,-1,-1,0) |
| 38.23 | 2.3539 | 43.3 | (1,1,-2,0) |
| 38.29 | 2.3509 | 43.2 | (1,-2,1,0) |
| 40.12 | 2.2474 | 1.7 | (2,-1,-1,-1) |
| 40.12 | 2.2474 | 1.7 | (1,1,-2,-1) |
| 40.16 | 2.2454 | 1.4 | (2,-1,-1,1) |
| 40.16 | 2.2454 | 1.4 | (1,1,-2,1) |
| 40.19 | 2.2438 | 1.6 | (1,-2,1,-1) |
| 40.19 | 2.2438 | 1.6 | (1,-2,1,1) |
Energy Properties
Formation Energy/atom
-0.83824
eV/atom
Energy/atom
-26.43301
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4330
eV/atom
Volume/atom
24.03
ų
c/a Ratio
1.5970
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
KVRH
37.325
GPa
GVRH
27.090
GPa
Young's Modulus E
65.439
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.378
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.221
Lame λ
19.265
GPa
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
0.1838
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4755
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.888
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-1018770
Reference Citation
The crystal structure and related material properties of Li3PrBi2 were obtained from the Materials Project database (MP-ID: mp-1018770, 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_Li3PrBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70784880
_cell_length_b 4.70182633
_cell_length_c 7.51853191
_cell_angle_alpha 89.99997710
_cell_angle_beta 90.08698049
_cell_angle_gamma 119.95771792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3PrBi2
_chemical_formula_sum 'Li3 Pr1 Bi2'
_cell_volume 144.19061074
_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 0.66359203 0.33179551 0.64572436 1.0
Li Li1 1 0.33640797 0.66820449 0.35427564 1.0
Li Li2 1 -0.00000000 -0.00000000 0.50000000 1.0
Pr Pr3 1 -0.00000000 -0.00000000 -0.00000000 1.0
Bi Bi4 1 0.66807090 0.33403445 0.25534341 1.0
Bi Bi5 1 0.33192910 0.66596555 0.74465659 1.0
