Basic Information
Formula
Li3DySb2
MP-ID
mp-1018763
Elements
3
Sites
6
Density
5.5705
g/cm³
Volume
127.24
ų
Cell a
4.5278
Å
Cell b
4.5279
Å
Cell c
7.1666
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 |
|---|---|---|---|
| 12.35 | 7.1666 | 94.1 | (0,0,0,1) |
| 22.68 | 3.9212 | 1.6 | (0,1,-1,0) |
| 22.68 | 3.9212 | 1.6 | (1,-1,0,0) |
| 22.68 | 3.9212 | 1.6 | (1,0,-1,0) |
| 24.85 | 3.5833 | 5.6 | (0,0,0,2) |
| 25.90 | 3.4400 | 100.0 | (0,1,-1,1) |
| 25.90 | 3.4400 | 1.7 | (1,0,-1,1) |
| 25.90 | 3.4400 | 100.0 | (1,-1,0,1) |
| 25.90 | 3.4400 | 1.7 | (1,-1,0,-1) |
| 25.90 | 3.4399 | 1.7 | (0,1,-1,-1) |
| 25.90 | 3.4399 | 100.0 | (1,0,-1,-1) |
| 33.89 | 2.6452 | 34.9 | (0,1,-1,2) |
| 33.89 | 2.6452 | 29.2 | (1,0,-1,2) |
| 33.89 | 2.6452 | 34.9 | (1,-1,0,2) |
| 33.89 | 2.6452 | 29.2 | (1,-1,0,-2) |
| 33.89 | 2.6452 | 29.2 | (0,1,-1,-2) |
| 33.89 | 2.6452 | 34.9 | (1,0,-1,-2) |
| 37.65 | 2.3889 | 7.1 | (0,0,0,3) |
| 39.82 | 2.2639 | 43.2 | (1,-2,1,0) |
| 39.82 | 2.2639 | 43.2 | (1,1,-2,0) |
| 39.82 | 2.2639 | 43.2 | (2,-1,-1,0) |
| 41.85 | 2.1588 | 5.0 | (1,-2,1,-1) |
| 41.85 | 2.1588 | 5.0 | (1,1,-2,1) |
| 41.85 | 2.1588 | 5.0 | (1,-2,1,1) |
Energy Properties
Formation Energy/atom
-0.87717
eV/atom
Energy/atom
-3.97769
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0650
eV/atom
Volume/atom
21.21
ų
c/a Ratio
1.5828
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
0.1924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.588%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4836
smaller = more stable mixing
VEC
3.833
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
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018763
Reference Citation
The crystal structure and related material properties of Li3DySb2 were obtained from the Materials Project database (MP-ID: mp-1018763, 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_Li3DySb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52779290
_cell_length_b 4.52784948
_cell_length_c 7.16659191
_cell_angle_alpha 89.99947330
_cell_angle_beta 89.99935863
_cell_angle_gamma 120.00013912
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3DySb2
_chemical_formula_sum 'Li3 Dy1 Sb2'
_cell_volume 127.23928875
_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 0.66654269 0.33327141 0.35059977 1.0
Li Li1 1 0.33345729 0.66672858 0.64940025 1.0
Li Li2 1 -0.00000000 0.00000002 0.50000000 1.0
Dy Dy3 1 0.00000002 0.00000001 -0.00000001 1.0
Sb Sb4 1 0.66671604 0.33335937 0.75168286 1.0
Sb Sb5 1 0.33328396 0.66664062 0.24831714 1.0
