SnPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672986 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

SnPO4

MP-ID

mp-672986

Elements

Sites

Density

3.4623

g/cm³

Volume

409.94

Å³

Cell a

10.3992

Cell b

5.7268

Cell c

8.7101

α Angle

52.21

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
15.44	5.7399	67.8	(1,0,1)
17.05	5.1996	5.2	(2,0,0)
17.70	5.0103	28.7	(1,1,1)
19.62	4.5258	43.9	(0,1,0)
21.41	4.1498	100.0	(1,1,0)
21.42	4.1489	21.4	(2,0,1)
22.46	3.9586	51.0	(1,1,2)
23.12	3.8468	38.4	(2,1,1)
25.89	3.4417	16.1	(0,0,2)
26.98	3.3049	8.3	(2,1,2)
28.84	3.0960	55.4	(3,0,1)
30.15	2.9642	4.5	(3,1,1)
31.16	2.8699	23.4	(2,0,2)
31.29	2.8588	33.9	(0,2,2)
32.48	2.7566	8.7	(1,2,2)
32.54	2.7520	1.9	(3,1,0)
33.26	2.6940	1.7	(3,1,2)
34.29	2.6148	25.3	(2,1,-1)
34.38	2.6085	5.8	(1,2,1)
34.50	2.5998	23.2	(4,0,0)
35.66	2.5178	19.7	(2,1,3)
35.74	2.5122	11.6	(1,2,3)
35.85	2.5051	2.0	(2,2,2)
37.60	2.3925	1.1	(2,2,1)

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Energy Properties

Formation Energy/atom

-2.12477

eV/atom

Energy/atom

-6.99425

eV/atom

Energy above Hull

0.2837

eV/atom

Uncorrected Energy

-6.5363

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

0.8376

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6469

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacbvln aaadabjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672986

Reference Citation

The crystal structure and related material properties of SnPO4 were obtained from the Materials Project database (MP-ID: mp-672986, 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_SnPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.39924400
_cell_length_b   5.72679600
_cell_length_c   8.71009316
_cell_angle_alpha   52.21135900
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnPO4
_chemical_formula_sum   'Sn4 P4 O16'
_cell_volume   409.93533353
_cell_formula_units_Z   4
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  0.66119700  0.78839000  0.50412000  1.0
  Sn  Sn1  1  0.83880300  0.78839000  0.00412000  1.0
  Sn  Sn2  1  0.16119700  0.21161000  0.99588000  1.0
  Sn  Sn3  1  0.33880300  0.21161000  0.49588000  1.0
  P  P4  1  0.91785800  0.91164500  0.25513400  1.0
  P  P5  1  0.08214200  0.08835500  0.74486600  1.0
  P  P6  1  0.41785800  0.08835500  0.24486600  1.0
  P  P7  1  0.58214200  0.91164500  0.75513400  1.0
  O  O8  1  0.87679500  0.12999200  0.03367900  1.0
  O  O9  1  0.88555100  0.60109300  0.31072500  1.0
  O  O10  1  0.38555100  0.39890700  0.18927500  1.0
  O  O11  1  0.15664600  0.03877800  0.61188200  1.0
  O  O12  1  0.11444900  0.39890700  0.68927500  1.0
  O  O13  1  0.06317500  0.96681800  0.26549700  1.0
  O  O14  1  0.61444900  0.60109300  0.81072500  1.0
  O  O15  1  0.65664600  0.96122200  0.88811800  1.0
  O  O16  1  0.37679500  0.87000800  0.46632100  1.0
  O  O17  1  0.56317500  0.03318200  0.23450300  1.0
  O  O18  1  0.12320500  0.87000800  0.96632100  1.0
  O  O19  1  0.62320500  0.12999200  0.53367900  1.0
  O  O20  1  0.84335400  0.96122200  0.38811800  1.0
  O  O21  1  0.43682500  0.96681800  0.76549700  1.0
  O  O22  1  0.93682500  0.03318200  0.73450300  1.0
  O  O23  1  0.34335400  0.03877800  0.11188200  1.0

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