SnPO4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-673078 · Space group: Cc (#9)
Basic Information
Formula
SnPO4
MP-ID
mp-673078
Elements
3
Sites
36
Density
3.7414
g/cm³
Volume
569.02
ų
Cell a
8.1316
Å
Cell b
8.1316
Å
Cell c
9.7087
Å
α Angle
89.74
°
β Angle
89.74
°
γ Angle
117.58
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.28 | 7.2077 | 29.3 | (1,0,-1,0) |
| 12.73 | 6.9546 | 2.6 | (1,-1,0,0) |
| 15.67 | 5.6537 | 1.6 | (1,-1,0,1) |
| 18.28 | 4.8542 | 96.4 | (0,0,0,2) |
| 21.08 | 4.2137 | 58.4 | (1,1,-2,0) |
| 21.88 | 4.0622 | 100.0 | (2,-1,-1,0) |
| 22.00 | 4.0403 | 2.8 | (1,0,-1,2) |
| 22.16 | 4.0123 | 1.7 | (1,0,-1,-2) |
| 22.33 | 3.9805 | 3.2 | (1,-1,0,2) |
| 23.71 | 3.7531 | 9.1 | (2,-1,-1,1) |
| 23.78 | 3.7418 | 8.9 | (2,-1,-1,-1) |
| 24.70 | 3.6038 | 27.2 | (2,0,-2,0) |
| 25.62 | 3.4773 | 2.3 | (2,-2,0,0) |
| 27.24 | 3.2737 | 10.7 | (2,-2,0,1) |
| 27.92 | 3.1960 | 35.9 | (1,1,-2,2) |
| 28.17 | 3.1683 | 47.2 | (1,1,-2,-2) |
| 28.59 | 3.1218 | 67.2 | (2,-1,-1,2) |
| 28.72 | 3.1088 | 50.4 | (2,-1,-1,-2) |
| 30.19 | 2.9605 | 5.4 | (1,0,-1,3) |
| 30.36 | 2.9440 | 8.5 | (1,0,-1,-3) |
| 30.47 | 2.9340 | 9.5 | (1,-1,0,3) |
| 30.79 | 2.9040 | 21.8 | (2,0,-2,2) |
| 31.02 | 2.8832 | 17.7 | (2,0,-2,-2) |
| 31.65 | 2.8268 | 15.2 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-2.23529
eV/atom
Energy/atom
-7.10477
eV/atom
Energy above Hull
0.1732
eV/atom
Uncorrected Energy
-6.6468
eV/atom
Volume/atom
15.81
ų
c/a Ratio
1.1939
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
2.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003520
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
Interstitial Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673078
Reference Citation
The crystal structure and related material properties of SnPO4 were obtained from the Materials Project database (MP-ID: mp-673078, 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 8.13162805
_cell_length_b 8.13162805
_cell_length_c 9.70867086
_cell_angle_alpha 89.73943568
_cell_angle_beta 89.73943568
_cell_angle_gamma 117.57546657
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPO4
_chemical_formula_sum 'Sn6 P6 O24'
_cell_volume 569.02157238
_cell_formula_units_Z 6
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 0.99335800 0.37879400 0.54782400 1.0
Sn Sn1 1 0.41655800 0.01032600 0.54049100 1.0
Sn Sn2 1 0.65580600 0.58044600 0.53661100 1.0
Sn Sn3 1 0.37879400 0.99335800 0.04782400 1.0
Sn Sn4 1 0.01032600 0.41655800 0.04049100 1.0
Sn Sn5 1 0.58044600 0.65580600 0.03661100 1.0
P P6 1 0.35189100 0.64730900 0.33122300 1.0
P P7 1 0.98584000 0.00078200 0.96676500 1.0
P P8 1 0.35880900 0.64584600 0.73961700 1.0
P P9 1 0.64584600 0.35880900 0.23961700 1.0
P P10 1 0.64730900 0.35189100 0.83122300 1.0
P P11 1 0.00078200 0.98584000 0.46676500 1.0
O O12 1 0.98562600 0.97749800 0.31322300 1.0
O O13 1 0.32358200 0.81714000 0.36642700 1.0
O O14 1 0.20280100 0.08223000 0.52540400 1.0
O O15 1 0.44946000 0.21034600 0.19975000 1.0
O O16 1 0.79374800 0.29891100 0.19838700 1.0
O O17 1 0.55034700 0.69248400 0.67455600 1.0
O O18 1 0.18244100 0.46366800 0.37192200 1.0
O O19 1 0.08223000 0.20280100 0.02540400 1.0
O O20 1 0.38294300 0.65369500 0.90121400 1.0
O O21 1 0.81714000 0.32358200 0.86642700 1.0
O O22 1 0.64504700 0.37654100 0.66910300 1.0
O O23 1 0.21034600 0.44946000 0.69975000 1.0
O O24 1 0.53435900 0.66638900 0.39322000 1.0
O O25 1 0.91252000 0.78218900 0.53494300 1.0
O O26 1 0.09206900 0.89818200 0.03012500 1.0
O O27 1 0.89818200 0.09206900 0.53012500 1.0
O O28 1 0.37654100 0.64504700 0.16910300 1.0
O O29 1 0.66638900 0.53435900 0.89322000 1.0
O O30 1 0.29891100 0.79374800 0.69838700 1.0
O O31 1 0.46366800 0.18244100 0.87192200 1.0
O O32 1 0.97749800 0.98562600 0.81322300 1.0
O O33 1 0.65369500 0.38294300 0.40121400 1.0
O O34 1 0.69248400 0.55034700 0.17455600 1.0
O O35 1 0.78218900 0.91252000 0.03494300 1.0
