Sn2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-788130 · Space group: P1 (#1)
Basic Information
Formula
Sn2N2O
MP-ID
mp-788130
Elements
3
Sites
40
Density
6.9885
g/cm³
Volume
534.97
ų
Cell a
8.8470
Å
Cell b
8.8475
Å
Cell c
8.8622
Å
α Angle
109.54
°
β Angle
109.38
°
γ Angle
109.34
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 12.23 | 7.2399 | 9.6 | (1,0,0) |
| 12.24 | 7.2333 | 2.7 | (0,1,-1) |
| 12.24 | 7.2332 | 13.0 | (0,1,0) |
| 12.25 | 7.2258 | 2.3 | (1,0,-1) |
| 17.33 | 5.1163 | 2.4 | (1,1,-1) |
| 21.25 | 4.1816 | 13.0 | (1,1,0) |
| 21.26 | 4.1800 | 14.7 | (0,1,-2) |
| 21.28 | 4.1762 | 1.9 | (1,1,-2) |
| 21.28 | 4.1758 | 9.3 | (1,0,-2) |
| 21.29 | 4.1742 | 4.8 | (0,2,-1) |
| 21.29 | 4.1739 | 5.5 | (2,0,-1) |
| 21.30 | 4.1716 | 7.5 | (1,-2,1) |
| 21.32 | 4.1673 | 6.2 | (2,-1,-1) |
| 24.62 | 3.6166 | 2.2 | (0,2,-2) |
| 24.62 | 3.6166 | 1.5 | (0,2,0) |
| 24.64 | 3.6129 | 6.3 | (2,0,-2) |
| 27.55 | 3.2376 | 1.8 | (2,-1,1) |
| 27.56 | 3.2368 | 9.4 | (2,1,-1) |
| 27.56 | 3.2363 | 9.6 | (1,2,-1) |
| 27.57 | 3.2358 | 1.8 | (1,-2,2) |
| 27.57 | 3.2350 | 9.4 | (1,2,-2) |
| 27.58 | 3.2343 | 21.4 | (2,1,-2) |
| 27.60 | 3.2319 | 2.2 | (1,-2,-1) |
| 27.62 | 3.2300 | 2.6 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
2.37843
eV/atom
Energy/atom
-3.55031
eV/atom
Energy above Hull
3.0303
eV/atom
Uncorrected Energy
-3.4129
eV/atom
Volume/atom
13.37
ų
c/a Ratio
1.0017
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1693
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.400
Element Family
PostTransition-Noble
Solute Fraction
0.600
Interstitial Fraction
0.400
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0803
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.119%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6121
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.031
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.406
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-788130
Reference Citation
The crystal structure and related material properties of Sn2N2O were obtained from the Materials Project database (MP-ID: mp-788130, 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_Sn2N2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84696700
_cell_length_b 8.84754191
_cell_length_c 8.86224379
_cell_angle_alpha 109.54460861
_cell_angle_beta 109.38207055
_cell_angle_gamma 109.33917744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2N2O
_chemical_formula_sum 'Sn16 N16 O8'
_cell_volume 534.96744432
_cell_formula_units_Z 8
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 0.51933400 0.51997600 0.49028600 1.0
Sn Sn1 1 0.95952300 0.67785300 0.78898600 1.0
Sn Sn2 1 0.71136900 0.24139400 0.52182400 1.0
Sn Sn3 1 0.67591300 0.71387000 0.02929900 1.0
Sn Sn4 1 0.55220500 0.33575900 0.70955500 1.0
Sn Sn5 1 0.50664300 0.00256500 0.99520400 1.0
Sn Sn6 1 0.80587500 0.54940400 0.23838600 1.0
Sn Sn7 1 0.98588200 0.48363000 0.00930900 1.0
Sn Sn8 1 0.99102700 0.99862800 0.49790500 1.0
Sn Sn9 1 0.70866300 0.95437300 0.75517600 1.0
Sn Sn10 1 0.27873400 0.02838000 0.25628200 1.0
Sn Sn11 1 0.21653500 0.46908400 0.74792000 1.0
Sn Sn12 1 0.47139500 0.68854300 0.27903800 1.0
Sn Sn13 1 0.29280000 0.26811400 0.97046600 1.0
Sn Sn14 1 0.32609100 0.80147800 0.46376500 1.0
Sn Sn15 1 0.03294300 0.31806600 0.21562700 1.0
N N16 1 0.78762100 0.78890600 0.23778600 1.0
N N17 1 0.80922300 0.57275800 0.46233100 1.0
N N18 1 0.78153200 0.54825900 0.99069600 1.0
N N19 1 0.97068100 0.23557600 0.50121200 1.0
N N20 1 0.31692200 0.04490200 0.95473900 1.0
N N21 1 0.18493300 0.22580000 0.27014600 1.0
N N22 1 0.70519800 0.96284300 0.03486100 1.0
N N23 1 0.76985900 0.31650600 0.22875500 1.0
N N24 1 0.23004500 0.45590100 0.99736800 1.0
N N25 1 0.48570600 0.53625100 0.73354500 1.0
N N26 1 0.52713000 0.98452500 0.23587300 1.0
N N27 1 0.99836300 0.49833100 0.27384800 1.0
N N28 1 0.03628600 0.76677700 0.50710300 1.0
N N29 1 0.55243600 0.82152900 0.94984800 1.0
N N30 1 0.99855000 0.51242800 0.73497100 1.0
N N31 1 0.57243500 0.80234500 0.46528300 1.0
O O32 1 0.82187700 0.77606100 0.72781700 1.0
O O33 1 0.18834900 0.17425500 0.76985800 1.0
O O34 1 0.39716400 0.17389300 0.55019000 1.0
O O35 1 0.45614700 0.99802700 0.77470000 1.0
O O36 1 0.27551900 0.73178700 0.75045700 1.0
O O37 1 0.42718100 0.17807100 0.05163200 1.0
O O38 1 0.17224000 0.39720300 0.55727100 1.0
O O39 1 0.49966900 0.44594700 0.27068400 1.0
