Basic Information
Formula
Sn3PO6
MP-ID
mp-1006619
Elements
3
Sites
40
Density
4.8091
g/cm³
Volume
667.25
ų
Cell a
11.1903
Å
Cell b
5.0404
Å
Cell c
12.6317
Å
α Angle
69.47
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 14.98 | 5.9149 | 3.3 | (0,0,2) |
| 15.84 | 5.5952 | 8.7 | (2,0,0) |
| 17.53 | 5.0580 | 2.1 | (2,0,1) |
| 18.80 | 4.7204 | 2.5 | (0,1,0) |
| 19.52 | 4.5480 | 9.8 | (0,1,2) |
| 21.09 | 4.2134 | 34.8 | (1,1,2) |
| 21.87 | 4.0647 | 1.5 | (2,0,2) |
| 23.93 | 3.7191 | 12.8 | (1,0,3) |
| 23.97 | 3.7122 | 1.3 | (1,1,-1) |
| 25.03 | 3.5575 | 6.3 | (3,0,1) |
| 25.11 | 3.5466 | 38.0 | (1,1,3) |
| 25.24 | 3.5292 | 1.6 | (2,1,2) |
| 27.72 | 3.2187 | 100.0 | (2,1,-1) |
| 28.01 | 3.1850 | 3.2 | (0,1,-2) |
| 28.29 | 3.1551 | 2.9 | (3,0,2) |
| 29.15 | 3.0633 | 2.3 | (1,1,-2) |
| 30.55 | 2.9267 | 1.7 | (3,1,0) |
| 30.57 | 2.9240 | 6.8 | (1,1,4) |
| 31.01 | 2.8842 | 12.4 | (3,1,2) |
| 31.28 | 2.8593 | 34.5 | (1,0,4) |
| 31.99 | 2.7976 | 27.5 | (4,0,0) |
| 33.06 | 2.7098 | 3.6 | (3,0,3) |
| 33.95 | 2.6409 | 30.2 | (3,1,3) |
| 35.50 | 2.5290 | 1.4 | (4,0,2) |
Energy Properties
Formation Energy/atom
-2.02181
eV/atom
Energy/atom
-6.73500
eV/atom
Energy above Hull
0.1182
eV/atom
Uncorrected Energy
-6.3228
eV/atom
Volume/atom
16.68
ų
c/a Ratio
1.1288
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.100
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
Interstitial Alloy
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006619
Reference Citation
The crystal structure and related material properties of Sn3PO6 were obtained from the Materials Project database (MP-ID: mp-1006619, 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_Sn3PO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19031300
_cell_length_b 5.04042800
_cell_length_c 12.63173577
_cell_angle_alpha 69.47389707
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3PO6
_chemical_formula_sum 'Sn12 P4 O24'
_cell_volume 667.24646403
_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 0.85725200 0.45529400 0.67940500 1.0
Sn Sn1 1 0.35725200 0.54470600 0.82059500 1.0
Sn Sn2 1 0.14274800 0.54470600 0.32059500 1.0
Sn Sn3 1 0.64274800 0.45529400 0.17940500 1.0
Sn Sn4 1 0.89186500 0.77014300 0.95534100 1.0
Sn Sn5 1 0.39186500 0.22985700 0.54465900 1.0
Sn Sn6 1 0.10813500 0.22985700 0.04465900 1.0
Sn Sn7 1 0.60813500 0.77014300 0.45534100 1.0
Sn Sn8 1 0.64095400 0.13147300 0.91712500 1.0
Sn Sn9 1 0.14095400 0.86852700 0.58287500 1.0
Sn Sn10 1 0.35904600 0.86852700 0.08287500 1.0
Sn Sn11 1 0.85904600 0.13147300 0.41712500 1.0
P P12 1 0.65515700 0.93562800 0.68740200 1.0
P P13 1 0.15515700 0.06437200 0.81259800 1.0
P P14 1 0.34484300 0.06437200 0.31259800 1.0
P P15 1 0.84484300 0.93562800 0.18740200 1.0
O O16 1 0.57940300 0.02556600 0.77119700 1.0
O O17 1 0.07940300 0.97443400 0.72880300 1.0
O O18 1 0.42059700 0.97443400 0.22880300 1.0
O O19 1 0.92059700 0.02556600 0.27119700 1.0
O O20 1 0.56731500 0.92563900 0.59194100 1.0
O O21 1 0.06731500 0.07436100 0.90805900 1.0
O O22 1 0.43268500 0.07436100 0.40805900 1.0
O O23 1 0.93268500 0.92563900 0.09194100 1.0
O O24 1 0.70899300 0.63557000 0.74503300 1.0
O O25 1 0.20899300 0.36443000 0.75496700 1.0
O O26 1 0.29100700 0.36443000 0.25496700 1.0
O O27 1 0.79100700 0.63557000 0.24503300 1.0
O O28 1 0.75546900 0.15116100 0.63087700 1.0
O O29 1 0.25546900 0.84883900 0.86912300 1.0
O O30 1 0.24453100 0.84883900 0.36912300 1.0
O O31 1 0.74453100 0.15116100 0.13087700 1.0
O O32 1 0.70997300 0.71573200 0.00768300 1.0
O O33 1 0.20997300 0.28426800 0.49231700 1.0
O O34 1 0.29002700 0.28426800 0.99231700 1.0
O O35 1 0.79002700 0.71573200 0.50768300 1.0
O O36 1 0.81753900 0.15667700 0.85660600 1.0
O O37 1 0.31753900 0.84332300 0.64339400 1.0
O O38 1 0.18246100 0.84332300 0.14339400 1.0
O O39 1 0.68246100 0.15667700 0.35660600 1.0
