Basic Information
Formula
Li3SmSb2
MP-ID
mp-1018781
Elements
3
Sites
6
Density
5.2325
g/cm³
Volume
131.61
ų
Cell a
4.5715
Å
Cell b
4.5714
Å
Cell c
7.2720
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 |
|---|---|---|---|
| 12.17 | 7.2720 | 77.3 | (0,0,0,1) |
| 24.48 | 3.6360 | 7.4 | (0,0,0,2) |
| 25.62 | 3.4772 | 2.3 | (1,-1,0,-1) |
| 25.62 | 3.4771 | 100.0 | (1,0,-1,-1) |
| 25.62 | 3.4770 | 100.0 | (0,1,-1,1) |
| 25.62 | 3.4770 | 100.0 | (1,-1,0,1) |
| 25.62 | 3.4770 | 2.3 | (1,0,-1,1) |
| 25.62 | 3.4770 | 2.3 | (0,1,-1,-1) |
| 33.46 | 2.6780 | 30.7 | (1,-1,0,-2) |
| 33.46 | 2.6780 | 31.3 | (1,0,-1,-2) |
| 33.46 | 2.6780 | 31.3 | (0,1,-1,2) |
| 33.46 | 2.6779 | 30.7 | (1,0,-1,2) |
| 33.46 | 2.6779 | 31.3 | (1,-1,0,2) |
| 33.46 | 2.6779 | 30.7 | (0,1,-1,-2) |
| 37.09 | 2.4240 | 8.5 | (0,0,0,3) |
| 39.42 | 2.2857 | 42.6 | (2,-1,-1,0) |
| 39.42 | 2.2857 | 42.6 | (1,-2,1,0) |
| 39.42 | 2.2856 | 42.6 | (1,1,-2,0) |
| 41.41 | 2.1806 | 4.1 | (2,-1,-1,-1) |
| 41.41 | 2.1805 | 4.1 | (1,-2,1,-1) |
| 41.41 | 2.1805 | 4.1 | (2,-1,-1,1) |
| 41.41 | 2.1805 | 4.1 | (1,-2,1,1) |
| 41.41 | 2.1805 | 4.1 | (1,1,-2,1) |
| 41.41 | 2.1805 | 4.1 | (1,1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.99469
eV/atom
Energy/atom
-15.71231
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7123
eV/atom
Volume/atom
21.93
ų
c/a Ratio
1.5907
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
0.1791
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.832%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4867
smaller = more stable mixing
VEC
3.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.328
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-1018781
Reference Citation
The crystal structure and related material properties of Li3SmSb2 were obtained from the Materials Project database (MP-ID: mp-1018781, 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_Li3SmSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57146751
_cell_length_b 4.57138072
_cell_length_c 7.27195530
_cell_angle_alpha 89.99731063
_cell_angle_beta 90.00222494
_cell_angle_gamma 120.00220920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3SmSb2
_chemical_formula_sum 'Li3 Sm1 Sb2'
_cell_volume 131.60584969
_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 0.66668277 0.33336016 0.35207742 1.0
Li Li1 1 0.33331723 0.66663984 0.64792258 1.0
Li Li2 1 -0.00000000 -0.00000000 0.50000000 1.0
Sm Sm3 1 -0.00000000 -0.00000000 -0.00000000 1.0
Sb Sb4 1 0.66667954 0.33333500 0.74728218 1.0
Sb Sb5 1 0.33332046 0.66666500 0.25271782 1.0
