Basic Information
Formula
Li3SmBi2
MP-ID
mp-1018780
Elements
3
Sites
6
Density
6.9877
g/cm³
Volume
140.00
ų
Cell a
4.6707
Å
Cell b
4.6709
Å
Cell c
7.4103
Å
α Angle
90.00
°
β Angle
89.99
°
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 |
|---|---|---|---|
| 11.94 | 7.4103 | 39.1 | (0,0,0,1) |
| 21.97 | 4.0451 | 1.6 | (1,-1,0,0) |
| 21.97 | 4.0450 | 1.6 | (0,1,-1,0) |
| 21.97 | 4.0449 | 1.6 | (1,0,-1,0) |
| 24.02 | 3.7052 | 29.7 | (0,0,0,2) |
| 25.08 | 3.5506 | 15.9 | (1,-1,0,1) |
| 25.08 | 3.5506 | 100.0 | (1,0,-1,1) |
| 25.08 | 3.5506 | 15.9 | (0,1,-1,1) |
| 25.08 | 3.5504 | 100.0 | (1,-1,0,-1) |
| 25.08 | 3.5504 | 100.0 | (0,1,-1,-1) |
| 25.08 | 3.5502 | 15.9 | (1,0,-1,-1) |
| 32.78 | 2.7323 | 27.3 | (1,0,-1,2) |
| 32.78 | 2.7323 | 26.5 | (1,-1,0,2) |
| 32.78 | 2.7323 | 26.5 | (0,1,-1,2) |
| 32.78 | 2.7321 | 27.3 | (0,1,-1,-2) |
| 32.78 | 2.7321 | 27.3 | (1,-1,0,-2) |
| 32.78 | 2.7320 | 26.5 | (1,0,-1,-2) |
| 36.37 | 2.4701 | 4.2 | (0,0,0,3) |
| 38.55 | 2.3354 | 44.4 | (1,-2,1,0) |
| 38.55 | 2.3354 | 44.4 | (2,-1,-1,0) |
| 38.55 | 2.3353 | 44.4 | (1,1,-2,0) |
| 40.50 | 2.2274 | 2.1 | (1,-2,1,1) |
| 40.50 | 2.2274 | 2.1 | (2,-1,-1,1) |
| 40.50 | 2.2274 | 2.1 | (1,-2,1,-1) |
Energy Properties
Formation Energy/atom
-0.82496
eV/atom
Energy/atom
-26.47455
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4746
eV/atom
Volume/atom
23.33
ų
c/a Ratio
1.5866
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
38.262
GPa
GVRH
28.031
GPa
Young's Modulus E
67.588
GPa
Poisson Ratio ν
0.206
Pugh Ratio K/G
1.365
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.085
Lame λ
19.575
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
0.1907
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4727
smaller = more stable mixing
VEC
3.167
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-1018780
Reference Citation
The crystal structure and related material properties of Li3SmBi2 were obtained from the Materials Project database (MP-ID: mp-1018780, 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_Li3SmBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67071309
_cell_length_b 4.67086421
_cell_length_c 7.41031132
_cell_angle_alpha 90.00061134
_cell_angle_beta 89.99429672
_cell_angle_gamma 120.00182404
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SmBi2
_chemical_formula_sum 'Li3 Sm1 Bi2'
_cell_volume 140.00370620
_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 0.66674236 0.33337284 0.64771035 1.0
Li Li1 1 0.33325827 0.66662686 0.35228970 1.0
Li Li2 1 0.00000012 -0.00000012 0.50000000 1.0
Sm Sm3 1 0.00000037 -0.00000032 0.00000003 1.0
Bi Bi4 1 0.66661602 0.33330420 0.25128285 1.0
Bi Bi5 1 0.33338387 0.66669654 0.74871707 1.0
