Sn(PO3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673129 · Space group: P-6c2 (#188)

Materials Project API

Basic Information

Formula

Sn(PO3)3

MP-ID

mp-673129

Elements

Sites

Density

2.9290

g/cm³

Volume

403.23

Å³

Cell a

6.7252

Cell b

6.7252

Cell c

10.2946

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6c2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.21	5.8242	100.0	(1,0,-1,0)
17.23	5.1473	2.0	(0,0,0,2)
23.06	3.8569	66.4	(1,0,-1,2)
23.06	3.8569	33.2	(1,-1,0,2)
26.51	3.3626	1.8	(2,-1,-1,0)
27.91	3.1964	22.6	(2,-1,-1,1)
30.70	2.9121	12.0	(2,0,-2,0)
31.79	2.8151	50.3	(2,-1,-1,2)
34.86	2.5737	6.6	(0,0,0,4)
35.42	2.5346	21.5	(2,0,-2,2)
38.23	2.3541	9.7	(1,0,-1,4)
41.00	2.2013	5.5	(2,1,-3,0)
41.00	2.2013	11.1	(3,-1,-2,0)
41.97	2.1527	2.7	(3,-1,-2,1)
41.97	2.1527	1.4	(3,-2,-1,1)
44.32	2.0437	11.3	(2,-1,-1,4)
44.78	2.0240	15.7	(3,-1,-2,2)
46.79	1.9414	12.7	(3,0,-3,0)
47.13	1.9285	11.8	(2,0,-2,4)
47.13	1.9285	5.9	(2,-2,0,4)
49.17	1.8529	2.0	(3,-1,-2,3)
50.23	1.8165	5.6	(3,0,-3,2)
54.88	1.6729	7.9	(2,1,-3,4)
54.88	1.6729	15.7	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-2.42392

eV/atom

Energy/atom

-7.40759

eV/atom

Energy above Hull

0.0589

eV/atom

Uncorrected Energy

-6.9320

eV/atom

Volume/atom

15.51

Å³

c/a Ratio

1.5308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.231

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

0.4644

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.561%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6060

smaller = more stable mixing

VEC

4.231

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.122

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

Interstitial Alloy

Matrix Element

O · 0.692

Related Tasks

Related computation task IDs (2)

aaacbwby aaacyjqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673129

Reference Citation

The crystal structure and related material properties of Sn(PO3)3 were obtained from the Materials Project database (MP-ID: mp-673129, 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_Sn(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72517714
_cell_length_b   6.72517714
_cell_length_c   10.29463500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999154
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn(PO3)3
_chemical_formula_sum   'Sn2 P6 O18'
_cell_volume   403.22651101
_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  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn1  1  0.66666700  0.33333300  0.50000000  1.0
  P  P2  1  0.56811800  0.94124300  0.25000000  1.0
  P  P3  1  0.05875700  0.43188200  0.75000000  1.0
  P  P4  1  0.56811800  0.62687500  0.75000000  1.0
  P  P5  1  0.37312500  0.43188200  0.25000000  1.0
  P  P6  1  0.37312500  0.94124300  0.75000000  1.0
  P  P7  1  0.05875700  0.62687500  0.25000000  1.0
  O  O8  1  0.29917800  0.86444500  0.25000000  1.0
  O  O9  1  0.93415400  0.60996900  0.37506000  1.0
  O  O10  1  0.93415400  0.32418500  0.87506000  1.0
  O  O11  1  0.67581500  0.06584600  0.12494000  1.0
  O  O12  1  0.39003100  0.32418500  0.12494000  1.0
  O  O13  1  0.56526700  0.70082200  0.25000000  1.0
  O  O14  1  0.93415400  0.60996900  0.12494000  1.0
  O  O15  1  0.67581500  0.60996900  0.62494000  1.0
  O  O16  1  0.39003100  0.32418500  0.37506000  1.0
  O  O17  1  0.93415400  0.32418500  0.62494000  1.0
  O  O18  1  0.39003100  0.06584600  0.87506000  1.0
  O  O19  1  0.13555500  0.70082200  0.75000000  1.0
  O  O20  1  0.39003100  0.06584600  0.62494000  1.0
  O  O21  1  0.67581500  0.06584600  0.37506000  1.0
  O  O22  1  0.29917800  0.43473300  0.75000000  1.0
  O  O23  1  0.13555500  0.43473300  0.25000000  1.0
  O  O24  1  0.56526700  0.86444500  0.75000000  1.0
  O  O25  1  0.67581500  0.60996900  0.87506000  1.0

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