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LiSnPHO5

High-Entropy Materials HEA

MP-ID: mp-852069 · Space group: P-1 (#2)

Basic Information

Formula
LiSnPHO5
MP-ID
mp-852069
Elements
5
Sites
18
Density
3.5934
g/cm³
Volume
219.62
ų
Cell a
5.1731
Å
Cell b
5.9275
Å
Cell c
8.0858
Å
α Angle
110.22
°
β Angle
104.80
°
γ Angle
96.18
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.29 7.2041 7.3 (0,0,1)
16.18 5.4778 100.0 (0,1,-1)
16.32 5.4307 16.3 (0,1,0)
18.17 4.8833 9.7 (1,0,0)
18.48 4.8022 76.3 (1,0,-1)
21.69 4.0980 44.5 (1,-1,0)
24.05 3.7006 30.4 (0,1,1)
24.67 3.6083 8.7 (1,-1,1)
24.72 3.6020 11.4 (0,0,2)
25.04 3.5569 24.0 (1,0,1)
25.32 3.5175 6.7 (1,-1,-1)
25.72 3.4642 3.9 (1,0,-2)
27.07 3.2944 7.3 (1,1,0)
27.32 3.2645 44.9 (1,1,-2)
30.34 2.9463 3.0 (0,2,-1)
32.61 2.7462 29.1 (1,-1,2)
32.70 2.7389 13.5 (0,2,-2)
32.99 2.7154 31.2 (0,2,0)
33.61 2.6665 23.2 (1,-1,-2)
33.82 2.6502 14.1 (1,-2,1)
34.14 2.6264 5.5 (1,-2,0)
34.48 2.6014 21.9 (0,1,-3)
34.64 2.5898 1.6 (1,1,1)
34.90 2.5706 3.9 (2,0,-1)
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Energy Properties

Formation Energy/atom
0.33625
eV/atom
Energy/atom
-4.04919
eV/atom
Energy above Hull
2.6252
eV/atom
Uncorrected Energy
-3.9597
eV/atom
Volume/atom
12.20
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.4262
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.011050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.111

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3031
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8339
J/mol·K
Ω Parameter
0.2186
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.602%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8659
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.615
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8097
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-852069
Reference Citation

The crystal structure and related material properties of LiSnPHO5 were obtained from the Materials Project database (MP-ID: mp-852069, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiSnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17312700
_cell_length_b   5.92753549
_cell_length_c   8.08577481
_cell_angle_alpha   110.22356497
_cell_angle_beta   104.80370217
_cell_angle_gamma   96.18271282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnPHO5
_chemical_formula_sum   'Li2 Sn2 P2 H2 O10'
_cell_volume   219.61973240
_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  0.42602000  0.77681200  0.82407200  1.0
  Li  Li1  1  0.57398000  0.22318800  0.17592800  1.0
  Sn  Sn2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.13006200  0.42510800  0.22026300  1.0
  P  P5  1  0.86993800  0.57489200  0.77973700  1.0
  H  H6  1  0.32746800  0.65188000  0.30020900  1.0
  H  H7  1  0.67253200  0.34812000  0.69979100  1.0
  O  O8  1  0.41940600  0.17417100  0.76068100  1.0
  O  O9  1  0.96981900  0.43060400  0.35291100  1.0
  O  O10  1  0.95187500  0.93226700  0.69139600  1.0
  O  O11  1  0.58762200  0.70948400  0.04964400  1.0
  O  O12  1  0.97431900  0.52794600  0.13594700  1.0
  O  O13  1  0.02568100  0.47205400  0.86405300  1.0
  O  O14  1  0.41237800  0.29051600  0.95035600  1.0
  O  O15  1  0.04812500  0.06773300  0.30860400  1.0
  O  O16  1  0.03018100  0.56939600  0.64708900  1.0
  O  O17  1  0.58059400  0.82582900  0.23931900  1.0
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