LiSnP2O7

高熵材料 HEA

MP-ID: mp-935710 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiSnP2O7

MP-ID

mp-935710

Elements

Sites

Density

3.4325

g/cm³

Volume

289.87

Å³

Cell a

5.1201

Cell b

6.6648

Cell c

9.6781

α Angle

109.68

β Angle

91.53

γ Angle

109.33

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
9.83	9.0021	61.5	(0,0,1)
14.73	6.0157	5.4	(0,1,-1)
15.14	5.8518	100.0	(0,1,0)
19.65	4.5174	20.0	(1,0,-1)
19.72	4.5010	11.6	(0,0,2)
20.00	4.4392	5.0	(0,1,-2)
20.43	4.3477	36.7	(1,-1,1)
22.40	3.9691	74.2	(1,0,1)
24.99	3.5626	47.4	(1,0,-2)
28.01	3.1857	6.9	(0,1,-3)
28.33	3.1507	43.4	(1,-2,1)
28.41	3.1414	18.1	(0,2,-1)
29.08	3.0709	14.1	(1,1,-2)
29.13	3.0660	12.5	(0,1,2)
29.31	3.0467	14.8	(1,0,2)
29.62	3.0159	5.8	(1,-1,-2)
29.70	3.0078	20.3	(0,2,-2)
29.77	3.0007	17.3	(0,0,3)
30.55	2.9259	16.2	(0,2,0)
30.60	2.9214	17.6	(1,-2,2)
32.59	2.7477	5.1	(1,1,1)
32.69	2.7395	17.5	(1,0,-3)
33.32	2.6892	8.4	(1,-1,3)
33.76	2.6547	18.1	(1,-2,-1)

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Energy Properties

Formation Energy/atom

2.52213

eV/atom

Energy/atom

-2.14924

eV/atom

Energy above Hull

5.0734

eV/atom

Uncorrected Energy

-2.0468

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

1.8902

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.182

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0336

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5930

J/mol·K

Ω Parameter

0.1518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.299%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8310

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.175

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7456

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbgew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935710

Reference Citation

The crystal structure and related material properties of LiSnP2O7 were obtained from the Materials Project database (MP-ID: mp-935710, 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_LiSnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12009600
_cell_length_b   6.66481318
_cell_length_c   9.67812819
_cell_angle_alpha   109.67932015
_cell_angle_beta   91.52698235
_cell_angle_gamma   109.33056530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSnP2O7
_chemical_formula_sum   'Li2 Sn2 P4 O14'
_cell_volume   289.87294169
_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  0.05968500  0.24752900  0.04090300  1.0
  Li  Li1  1  0.94031500  0.75247100  0.95909700  1.0
  Sn  Sn2  1  0.14752100  0.44855200  0.33630200  1.0
  Sn  Sn3  1  0.85247900  0.55144800  0.66369800  1.0
  P  P4  1  0.28941000  0.91420400  0.37869000  1.0
  P  P5  1  0.50257600  0.55525300  0.14057100  1.0
  P  P6  1  0.49742400  0.44474700  0.85942900  1.0
  P  P7  1  0.71059000  0.08579600  0.62131000  1.0
  O  O8  1  0.08427700  0.99319500  0.40572400  1.0
  O  O9  1  0.14668100  0.86649100  0.27531100  1.0
  O  O10  1  0.29107900  0.57809400  0.02417200  1.0
  O  O11  1  0.43990100  0.64916900  0.52536600  1.0
  O  O12  1  0.18757300  0.33232300  0.88239800  1.0
  O  O13  1  0.59100300  0.31135800  0.82223500  1.0
  O  O14  1  0.52530400  0.19764300  0.29581400  1.0
  O  O15  1  0.47469600  0.80235700  0.70418600  1.0
  O  O16  1  0.40899700  0.68864200  0.17776500  1.0
  O  O17  1  0.81242700  0.66767700  0.11760200  1.0
  O  O18  1  0.56009900  0.35083100  0.47463400  1.0
  O  O19  1  0.70892100  0.42190600  0.97582800  1.0
  O  O20  1  0.85331900  0.13350900  0.72468900  1.0
  O  O21  1  0.91572300  0.00680500  0.59427600  1.0

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