LiSnPHO5

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

LiSnPHO5

MP-ID

mp-852069

Elements

Sites

Density

3.5934

g/cm³

Volume

219.62

Å³

Cell a

5.1731

Cell b

5.9275

Cell c

8.0858

α Angle

110.22

β Angle

104.80

γ Angle

96.18

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.5630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4262

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011050

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwmlx aaabwqtn

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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