Basic Information
Formula
LiErSn
MP-ID
mp-984635
Elements
3
Sites
24
Density
7.2288
g/cm³
Volume
538.28
ų
Cell a
9.2650
Å
Cell b
9.2650
Å
Cell c
7.2408
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 22.16 | 4.0119 | 18.3 | (2,-2,0,0) |
| 22.16 | 4.0118 | 18.3 | (2,0,-2,0) |
| 22.16 | 4.0118 | 18.3 | (0,2,-2,0) |
| 24.59 | 3.6204 | 2.7 | (0,0,0,2) |
| 25.38 | 3.5092 | 26.7 | (2,-2,0,1) |
| 25.38 | 3.5092 | 40.1 | (2,0,-2,1) |
| 25.38 | 3.5092 | 13.4 | (0,2,-2,-1) |
| 32.00 | 2.7973 | 1.9 | (3,-2,-1,1) |
| 32.00 | 2.7972 | 1.9 | (3,-1,-2,1) |
| 32.00 | 2.7972 | 1.9 | (2,1,-3,1) |
| 33.34 | 2.6878 | 33.3 | (2,-2,0,-2) |
| 33.34 | 2.6878 | 33.3 | (2,-2,0,2) |
| 33.34 | 2.6878 | 100.0 | (2,0,-2,2) |
| 33.34 | 2.6878 | 33.3 | (0,2,-2,-2) |
| 35.79 | 2.5089 | 1.4 | (3,-3,0,1) |
| 35.79 | 2.5089 | 1.4 | (3,0,-3,1) |
| 35.79 | 2.5089 | 1.4 | (0,3,-3,1) |
| 38.88 | 2.3163 | 35.4 | (4,-2,-2,0) |
| 38.88 | 2.3163 | 35.4 | (2,-4,2,0) |
| 38.88 | 2.3162 | 35.4 | (2,2,-4,0) |
| 38.97 | 2.3113 | 1.4 | (1,0,-1,3) |
| 43.77 | 2.0682 | 3.2 | (2,-2,0,-3) |
| 43.77 | 2.0682 | 3.2 | (2,-2,0,3) |
| 43.77 | 2.0682 | 3.2 | (0,2,-2,3) |
Energy Properties
Formation Energy/atom
-0.63498
eV/atom
Energy/atom
-4.13038
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.0882
eV/atom
Volume/atom
22.43
ų
c/a Ratio
0.7815
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4599
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4145
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.277
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984635
Reference Citation
The crystal structure and related material properties of LiErSn were obtained from the Materials Project database (MP-ID: mp-984635, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_LiErSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26501666
_cell_length_b 9.26501455
_cell_length_c 7.24077299
_cell_angle_alpha 89.99998190
_cell_angle_beta 90.00001279
_cell_angle_gamma 120.00068347
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiErSn
_chemical_formula_sum 'Li8 Er8 Sn8'
_cell_volume 538.27583419
_cell_formula_units_Z 8
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 0.16686806 0.33372248 0.21155356 1.0
Li Li1 1 0.16685650 0.83314219 0.21155445 1.0
Li Li2 1 0.66627747 0.83313170 0.21155524 1.0
Li Li3 1 0.66666808 0.33333243 0.32592807 1.0
Li Li4 1 0.83313361 0.66627837 0.71155494 1.0
Li Li5 1 0.33372196 0.16686764 0.71155387 1.0
Li Li6 1 0.83314287 0.16685763 0.71155410 1.0
Li Li7 1 0.33333088 0.66666695 0.82593018 1.0
Er Er8 1 0.00000246 0.99999763 0.00097216 1.0
Er Er9 1 0.51151656 0.02303331 0.00625095 1.0
Er Er10 1 0.51151512 0.48848579 0.00625096 1.0
Er Er11 1 0.97696715 0.48848397 0.00624981 1.0
Er Er12 1 0.99999732 0.00000259 0.50097267 1.0
Er Er13 1 0.48848370 0.97696657 0.50625055 1.0
Er Er14 1 0.02303304 0.51151609 0.50624941 1.0
Er Er15 1 0.48848518 0.51151452 0.50625102 1.0
Sn Sn16 1 0.33333179 0.66666248 0.24011269 1.0
Sn Sn17 1 0.83334896 0.66669927 0.26952232 1.0
Sn Sn18 1 0.33329869 0.16665280 0.26952317 1.0
Sn Sn19 1 0.83335385 0.16665248 0.26952142 1.0
Sn Sn20 1 0.66666839 0.33333801 0.74011176 1.0
Sn Sn21 1 0.16665151 0.33330110 0.76952045 1.0
Sn Sn22 1 0.16664614 0.83334745 0.76951929 1.0
Sn Sn23 1 0.66670074 0.83334655 0.76952097 1.0
