Basic Information
Formula
Li3NdSb2
MP-ID
mp-1018769
Elements
3
Sites
6
Density
5.0552
g/cm³
Volume
134.21
ų
Cell a
4.5932
Å
Cell b
4.5932
Å
Cell c
7.3457
Å
α Angle
90.00
°
β Angle
90.02
°
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 |
|---|---|---|---|
| 12.05 | 7.3457 | 68.4 | (0,0,0,1) |
| 24.23 | 3.6729 | 8.4 | (0,0,0,2) |
| 25.46 | 3.4984 | 100.0 | (1,0,-1,-1) |
| 25.46 | 3.4981 | 2.6 | (1,-1,0,-1) |
| 25.46 | 3.4981 | 2.6 | (0,1,-1,-1) |
| 25.47 | 3.4976 | 99.8 | (1,-1,0,1) |
| 25.47 | 3.4976 | 99.8 | (0,1,-1,1) |
| 25.47 | 3.4974 | 2.6 | (1,0,-1,1) |
| 33.19 | 2.6990 | 29.2 | (1,0,-1,-2) |
| 33.20 | 2.6987 | 63.7 | (1,-1,0,-2) |
| 33.20 | 2.6983 | 29.2 | (1,-1,0,2) |
| 33.20 | 2.6982 | 29.2 | (0,1,-1,2) |
| 33.21 | 2.6980 | 31.7 | (1,0,-1,2) |
| 36.70 | 2.4486 | 9.5 | (0,0,0,3) |
| 39.23 | 2.2966 | 42.2 | (2,-1,-1,0) |
| 39.23 | 2.2966 | 42.2 | (1,1,-2,0) |
| 39.23 | 2.2966 | 42.2 | (1,-2,1,0) |
| 41.18 | 2.1922 | 3.5 | (2,-1,-1,-1) |
| 41.18 | 2.1922 | 3.5 | (1,1,-2,-1) |
| 41.18 | 2.1920 | 3.6 | (1,-2,1,1) |
| 41.18 | 2.1920 | 3.6 | (1,-2,1,-1) |
| 41.19 | 2.1918 | 3.6 | (2,-1,-1,1) |
| 41.19 | 2.1918 | 3.6 | (1,1,-2,1) |
| 43.39 | 2.0855 | 1.6 | (1,0,-1,-3) |
Energy Properties
Formation Energy/atom
-1.00149
eV/atom
Energy/atom
-15.66662
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6666
eV/atom
Volume/atom
22.37
ų
c/a Ratio
1.5993
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
0.1293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.832%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4888
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.416
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-1018769
Reference Citation
The crystal structure and related material properties of Li3NdSb2 were obtained from the Materials Project database (MP-ID: mp-1018769, 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_Li3NdSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59322462
_cell_length_b 4.59317186
_cell_length_c 7.34569956
_cell_angle_alpha 90.00004887
_cell_angle_beta 90.01720032
_cell_angle_gamma 119.99972158
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3NdSb2
_chemical_formula_sum 'Li3 Nd1 Sb2'
_cell_volume 134.21324144
_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 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.66640714 0.33320376 0.35334281 1.0
Li Li2 1 0.33359286 0.66679624 0.64665719 1.0
Nd Nd3 1 0.00000000 0.00000000 -0.00000000 1.0
Sb Sb4 1 0.66680687 0.33340397 0.74452807 1.0
Sb Sb5 1 0.33319313 0.66659603 0.25547193 1.0
