Sn3P3O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041231 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Sn3P3O13

MP-ID

mp-1041231

Elements

Sites

Density

3.8757

g/cm³

Volume

563.01

Å³

Cell a

6.6224

Cell b

7.7505

Cell c

11.0532

α Angle

82.93

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.06	10.9692	15.0	(0,0,1)
11.50	7.6916	10.2	(0,1,0)
13.22	6.6968	39.8	(0,1,1)
14.86	5.9623	1.5	(0,1,-1)
15.63	5.6693	74.7	(1,0,1)
16.16	5.4846	25.1	(0,0,2)
17.67	5.0186	12.6	(1,1,0)
18.68	4.7504	100.0	(0,1,2)
18.85	4.7088	36.6	(1,1,1)
20.04	4.4310	2.2	(1,1,-1)
21.02	4.2266	15.8	(0,1,-2)
23.13	3.8458	12.9	(0,2,0)
23.55	3.7772	10.6	(0,2,1)
24.34	3.6564	8.0	(0,0,3)
24.99	3.5628	20.1	(1,1,-2)
25.47	3.4974	60.1	(0,2,-1)
25.66	3.4720	1.4	(0,1,3)
26.81	3.3257	13.1	(1,2,0)
26.93	3.3112	27.3	(2,0,0)
27.18	3.2810	2.6	(1,2,1)
27.87	3.2009	10.8	(1,0,3)
28.15	3.1699	30.0	(2,0,1)
28.29	3.1552	53.0	(0,1,-3)
29.04	3.0750	2.2	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.33779

eV/atom

Energy/atom

-7.21140

eV/atom

Energy above Hull

0.0853

eV/atom

Uncorrected Energy

-6.7414

eV/atom

Volume/atom

14.82

Å³

c/a Ratio

1.6691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0049

J/mol·K

Ω Parameter

0.3933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6378

smaller = more stable mixing

VEC

4.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Interstitial Alloy

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (2)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041231

Reference Citation

The crystal structure and related material properties of Sn3P3O13 were obtained from the Materials Project database (MP-ID: mp-1041231, 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_Sn3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62241400
_cell_length_b   7.75046300
_cell_length_c   11.05316271
_cell_angle_alpha   82.93365636
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3P3O13
_chemical_formula_sum   'Sn6 P6 O26'
_cell_volume   563.01401608
_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
  Sn  Sn0  1  0.25000000  0.63737900  0.20248100  1.0
  Sn  Sn1  1  0.75000000  0.36262100  0.79751900  1.0
  Sn  Sn2  1  0.25000000  0.21812600  0.45071100  1.0
  Sn  Sn3  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn4  1  0.75000000  0.78187400  0.54928900  1.0
  Sn  Sn5  1  0.00000000  0.00000000  0.00000000  1.0
  P  P6  1  0.25000000  0.78138900  0.47946400  1.0
  P  P7  1  0.75000000  0.21861100  0.52053600  1.0
  P  P8  1  0.25000000  0.25131200  0.77188000  1.0
  P  P9  1  0.75000000  0.74868800  0.22812000  1.0
  P  P10  1  0.75000000  0.69153600  0.88067000  1.0
  P  P11  1  0.25000000  0.30846400  0.11933000  1.0
  O  O12  1  0.75000000  0.65170500  0.74276200  1.0
  O  O13  1  0.56610000  0.24943800  0.43449400  1.0
  O  O14  1  0.25000000  0.17722100  0.65124900  1.0
  O  O15  1  0.55534000  0.79001700  0.90763500  1.0
  O  O16  1  0.75000000  0.35630000  0.61349600  1.0
  O  O17  1  0.75000000  0.12534400  0.90874500  1.0
  O  O18  1  0.25000000  0.64370000  0.38650400  1.0
  O  O19  1  0.05534000  0.20998300  0.09236500  1.0
  O  O20  1  0.25000000  0.96424400  0.40326700  1.0
  O  O21  1  0.75000000  0.03575600  0.59673300  1.0
  O  O22  1  0.06235100  0.35702100  0.79725100  1.0
  O  O23  1  0.25000000  0.87465600  0.09125500  1.0
  O  O24  1  0.56235100  0.64297900  0.20274900  1.0
  O  O25  1  0.75000000  0.50189800  0.94629100  1.0
  O  O26  1  0.75000000  0.82277900  0.34875100  1.0
  O  O27  1  0.44466000  0.20998300  0.09236500  1.0
  O  O28  1  0.93390000  0.24943800  0.43449400  1.0
  O  O29  1  0.43390000  0.75056200  0.56550600  1.0
  O  O30  1  0.43764900  0.35702100  0.79725100  1.0
  O  O31  1  0.25000000  0.34829500  0.25723800  1.0
  O  O32  1  0.75000000  0.91618200  0.12149800  1.0
  O  O33  1  0.25000000  0.08381800  0.87850200  1.0
  O  O34  1  0.93764900  0.64297900  0.20274900  1.0
  O  O35  1  0.94466000  0.79001700  0.90763500  1.0
  O  O36  1  0.06610000  0.75056200  0.56550600  1.0
  O  O37  1  0.25000000  0.49810200  0.05370900  1.0

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