Basic Information
Formula
Li3CeSb2
MP-ID
mp-1018761
Elements
3
Sites
6
Density
4.9121
g/cm³
Volume
136.73
ų
Cell a
4.6146
Å
Cell b
4.6146
Å
Cell c
7.4141
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 |
|---|---|---|---|
| 11.94 | 7.4141 | 20.2 | (0,0,0,1) |
| 24.01 | 3.7071 | 3.1 | (0,0,0,2) |
| 25.32 | 3.5179 | 100.0 | (1,0,-1,1) |
| 32.96 | 2.7178 | 58.6 | (1,0,-1,2) |
| 36.35 | 2.4714 | 3.2 | (0,0,0,3) |
| 39.04 | 2.3073 | 13.6 | (1,1,-2,0) |
| 39.04 | 2.3073 | 27.2 | (2,-1,-1,0) |
| 40.97 | 2.2031 | 6.3 | (2,-1,-1,1) |
| 43.03 | 2.1019 | 15.1 | (1,0,-1,3) |
| 43.03 | 2.1019 | 7.5 | (1,-1,0,3) |
| 46.35 | 1.9589 | 3.1 | (2,-1,-1,2) |
| 47.10 | 1.9293 | 12.3 | (2,0,-2,1) |
| 47.10 | 1.9293 | 6.1 | (2,-2,0,1) |
| 49.15 | 1.8535 | 6.2 | (0,0,0,4) |
| 51.99 | 1.7589 | 16.0 | (2,0,-2,2) |
| 54.40 | 1.6865 | 2.0 | (1,1,-2,3) |
| 54.40 | 1.6865 | 4.0 | (2,-1,-1,3) |
| 59.49 | 1.5538 | 5.7 | (2,0,-2,3) |
| 59.49 | 1.5538 | 2.8 | (2,-2,0,3) |
| 62.78 | 1.4801 | 5.1 | (2,1,-3,1) |
| 62.78 | 1.4801 | 10.3 | (3,-1,-2,1) |
| 64.49 | 1.4450 | 5.4 | (1,1,-2,4) |
| 64.49 | 1.4450 | 10.8 | (2,-1,-1,4) |
| 66.89 | 1.3988 | 4.9 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
-1.00351
eV/atom
Energy/atom
-15.90574
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9057
eV/atom
Volume/atom
22.79
ų
c/a Ratio
1.6067
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0009
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.007320
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
0.1225
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.832%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4904
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.482
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-1018761
Reference Citation
The crystal structure and related material properties of Li3CeSb2 were obtained from the Materials Project database (MP-ID: mp-1018761, 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_Li3CeSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61458080
_cell_length_b 4.61458080
_cell_length_c 7.41410697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998943
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3CeSb2
_chemical_formula_sum 'Li3 Ce1 Sb2'
_cell_volume 136.72692156
_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 0.35445879 1.0
Li Li1 1 0.33333300 0.66666700 0.64554121 1.0
Li Li2 1 -0.00000000 0.00000000 0.50000000 1.0
Ce Ce3 1 -0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666700 0.33333300 0.74316234 1.0
Sb Sb5 1 0.33333300 0.66666700 0.25683766 1.0
