LiSn2P5O16
High-Entropy Materials HEAMP-ID: mp-673029 · Space group: Pc (#7)
Basic Information
Formula
LiSn2P5O16
MP-ID
mp-673029
Elements
4
Sites
48
Density
3.0579
g/cm³
Volume
711.61
ų
Cell a
7.1903
Å
Cell b
5.2014
Å
Cell c
19.0449
Å
α Angle
87.53
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
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 |
|---|---|---|---|
| 9.30 | 9.5136 | 54.9 | (0,0,2) |
| 12.31 | 7.1903 | 16.8 | (1,0,0) |
| 13.16 | 6.7261 | 99.7 | (1,0,1) |
| 15.45 | 5.7363 | 26.6 | (1,0,2) |
| 18.65 | 4.7568 | 78.6 | (0,0,4) |
| 18.66 | 4.7564 | 10.0 | (1,0,3) |
| 19.11 | 4.6454 | 1.2 | (0,1,2) |
| 19.82 | 4.4802 | 7.6 | (0,1,-2) |
| 21.45 | 4.1428 | 50.1 | (1,1,1) |
| 21.77 | 4.0823 | 100.0 | (1,1,-1) |
| 22.41 | 3.9672 | 1.7 | (1,0,4) |
| 22.79 | 3.9019 | 28.8 | (1,1,2) |
| 23.39 | 3.8025 | 31.1 | (1,1,-2) |
| 24.76 | 3.5952 | 2.6 | (2,0,0) |
| 24.83 | 3.5864 | 22.8 | (0,1,4) |
| 25.21 | 3.5326 | 1.5 | (2,0,1) |
| 25.80 | 3.4536 | 9.9 | (1,1,-3) |
| 25.93 | 3.4359 | 2.0 | (0,1,-4) |
| 26.50 | 3.3634 | 3.1 | (1,0,5) |
| 26.50 | 3.3630 | 1.1 | (2,0,2) |
| 28.14 | 3.1712 | 39.6 | (0,0,6) |
| 28.54 | 3.1276 | 3.8 | (2,0,3) |
| 30.48 | 2.9324 | 42.6 | (2,1,1) |
| 30.72 | 2.9107 | 35.6 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-2.44571
eV/atom
Energy/atom
-7.28624
eV/atom
Energy above Hull
0.0870
eV/atom
Uncorrected Energy
-6.8282
eV/atom
Volume/atom
14.83
ų
c/a Ratio
2.6487
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7324
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.208
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9366
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7869
J/mol·K
Ω Parameter
0.2042
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.287%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7237
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.239
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6756
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673029
Reference Citation
The crystal structure and related material properties of LiSn2P5O16 were obtained from the Materials Project database (MP-ID: mp-673029, 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_LiSn2P5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19029700
_cell_length_b 5.20140300
_cell_length_c 19.04490539
_cell_angle_alpha 87.53466621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSn2P5O16
_chemical_formula_sum 'Li2 Sn4 P10 O32'
_cell_volume 711.61320252
_cell_formula_units_Z 2
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 0.63143000 0.79091600 0.03427200 1.0
Li Li1 1 0.36857000 0.79091600 0.53427200 1.0
Sn Sn2 1 0.83927900 0.74416600 0.58936700 1.0
Sn Sn3 1 0.84097400 0.25618300 0.90914900 1.0
Sn Sn4 1 0.16072100 0.74416600 0.08936700 1.0
Sn Sn5 1 0.15902600 0.25618300 0.40914900 1.0
P P6 1 0.47442000 0.26183200 0.13197400 1.0
P P7 1 0.14871600 0.26819500 0.58697300 1.0
P P8 1 0.52558000 0.26183200 0.63197400 1.0
P P9 1 0.25978700 0.00509200 0.25105100 1.0
P P10 1 0.85973200 0.74586000 0.41403700 1.0
P P11 1 0.14026800 0.74586000 0.91403700 1.0
P P12 1 0.46502300 0.72362700 0.36974900 1.0
P P13 1 0.53497700 0.72362700 0.86974900 1.0
P P14 1 0.74021300 0.00509200 0.75105100 1.0
P P15 1 0.85128400 0.26819500 0.08697300 1.0
O O16 1 0.39180000 0.21025600 0.20949000 1.0
O O17 1 0.22391600 0.43365600 0.52422900 1.0
O O18 1 0.77608400 0.43365600 0.02422900 1.0
O O19 1 0.60820000 0.21025600 0.70949000 1.0
O O20 1 0.15397500 0.83985300 0.20209200 1.0
O O21 1 0.41155300 0.83122900 0.29191000 1.0
O O22 1 0.68380500 0.74745800 0.36054900 1.0
O O23 1 0.69239900 0.27359300 0.14911800 1.0
O O24 1 0.85707600 0.15216700 0.80100600 1.0
O O25 1 0.87038900 0.98222900 0.07080500 1.0
O O26 1 0.20553600 0.60717400 0.98250300 1.0
O O27 1 0.43149700 0.04597300 0.08415700 1.0
O O28 1 0.42070000 0.53432700 0.10807700 1.0
O O29 1 0.09589600 0.03058500 0.92201500 1.0
O O30 1 0.02574400 0.38265500 0.11993100 1.0
O O31 1 0.56850300 0.04597300 0.58415700 1.0
O O32 1 0.38535000 0.88827800 0.42600700 1.0
O O33 1 0.31619500 0.74745800 0.86054900 1.0
O O34 1 0.57930000 0.53432700 0.60807700 1.0
O O35 1 0.12961100 0.98222900 0.57080500 1.0
O O36 1 0.41872700 0.43905400 0.37570400 1.0
O O37 1 0.01375400 0.59995000 0.37655300 1.0
O O38 1 0.30760100 0.27359300 0.64911800 1.0
O O39 1 0.90410400 0.03058500 0.42201500 1.0
O O40 1 0.79446400 0.60717400 0.48250300 1.0
O O41 1 0.61465000 0.88827800 0.92600700 1.0
O O42 1 0.98624600 0.59995000 0.87655300 1.0
O O43 1 0.58127300 0.43905400 0.87570400 1.0
O O44 1 0.14292400 0.15216700 0.30100600 1.0
O O45 1 0.97425600 0.38265500 0.61993100 1.0
O O46 1 0.58844700 0.83122900 0.79191000 1.0
O O47 1 0.84602500 0.83985300 0.70209200 1.0
