LiDy3Ag2Sn3
High-Entropy Materials HEAMP-ID: mp-3248983 · Space group: Amm2 (#38)
Basic Information
Formula
LiDy3Ag2Sn3
MP-ID
mp-3248983
Elements
4
Sites
9
Density
8.4377
g/cm³
Volume
209.85
ų
Cell a
7.3295
Å
Cell b
7.3295
Å
Cell c
4.5036
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.85
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.93 | 6.3574 | 7.6 | (0,1,-1,0) |
| 13.93 | 6.3574 | 7.6 | (1,0,-1,0) |
| 13.96 | 6.3426 | 7.4 | (1,-1,0,0) |
| 19.71 | 4.5036 | 4.4 | (0,0,0,1) |
| 24.22 | 3.6749 | 6.8 | (1,0,-1,1) |
| 24.23 | 3.6733 | 5.0 | (1,1,-2,0) |
| 24.24 | 3.6721 | 2.3 | (1,-1,0,1) |
| 24.29 | 3.6647 | 4.2 | (1,-2,1,0) |
| 24.29 | 3.6647 | 4.2 | (2,-1,-1,0) |
| 28.07 | 3.1787 | 15.4 | (0,2,-2,0) |
| 28.07 | 3.1787 | 15.4 | (2,0,-2,0) |
| 28.14 | 3.1713 | 2.6 | (2,-2,0,0) |
| 31.43 | 2.8465 | 63.4 | (1,1,-2,1) |
| 31.47 | 2.8425 | 27.4 | (1,-2,1,1) |
| 31.47 | 2.8425 | 27.4 | (2,-1,-1,1) |
| 34.54 | 2.5970 | 98.0 | (2,0,-2,1) |
| 34.59 | 2.5929 | 100.0 | (2,-2,0,1) |
| 37.40 | 2.4045 | 6.9 | (1,2,-3,0) |
| 37.40 | 2.4045 | 6.9 | (2,1,-3,0) |
| 37.47 | 2.4005 | 12.8 | (1,-3,2,0) |
| 37.47 | 2.4005 | 12.8 | (3,-1,-2,0) |
| 37.50 | 2.3981 | 7.7 | (2,-3,1,0) |
| 37.50 | 2.3981 | 7.7 | (3,-2,-1,0) |
| 40.04 | 2.2518 | 52.3 | (0,0,0,2) |
Energy Properties
Formation Energy/atom
-0.69732
eV/atom
Energy/atom
-24.61759
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.6176
eV/atom
Volume/atom
23.32
ų
c/a Ratio
0.6145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.8852
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.029%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3978
smaller = more stable mixing
VEC
7.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.966
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248983
Reference Citation
The crystal structure and related material properties of LiDy3Ag2Sn3 were obtained from the Materials Project database (MP-ID: mp-3248983, 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_LiDy3Ag2Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32945966
_cell_length_b 7.32946114
_cell_length_c 4.50358722
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.84539269
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDy3Ag2Sn3
_chemical_formula_sum 'Li1 Dy3 Ag2 Sn3'
_cell_volume 209.84938857
_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 0.22989663 0.22989663 0.50000000 1.0
Dy Dy1 1 0.99818678 0.43486532 0.00000000 1.0
Dy Dy2 1 0.57634599 0.57634599 0.00000000 1.0
Dy Dy3 1 0.43486532 0.99818678 0.00000000 1.0
Ag Ag4 1 0.75763264 0.00022530 0.50000000 1.0
Ag Ag5 1 0.00022530 0.75763264 0.50000000 1.0
Sn Sn6 1 0.33345008 0.66129608 0.50000000 1.0
Sn Sn7 1 0.00810218 0.00810218 0.00000000 1.0
Sn Sn8 1 0.66129608 0.33345008 0.50000000 1.0
