Sn2N2O
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-851809 · Space group: P1 (#1)
Basic Information
Formula
Sn2N2O
MP-ID
mp-851809
Elements
3
Sites
40
Density
6.9876
g/cm³
Volume
535.04
ų
Cell a
8.8481
Å
Cell b
8.8554
Å
Cell c
8.8584
Å
α Angle
109.52
°
β Angle
109.30
°
γ Angle
109.48
°
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 | 7.2368 | 11.5 | (1,0,0) |
| 12.24 | 7.2340 | 2.8 | (0,1,-1) |
| 12.24 | 7.2325 | 16.0 | (0,1,0) |
| 12.26 | 7.2208 | 3.8 | (1,0,-1) |
| 17.35 | 5.1099 | 2.0 | (1,1,-1) |
| 21.25 | 4.1804 | 10.6 | (0,1,-2) |
| 21.27 | 4.1782 | 8.7 | (1,1,0) |
| 21.27 | 4.1767 | 9.9 | (1,-2,1) |
| 21.28 | 4.1745 | 9.7 | (1,0,-2) |
| 21.29 | 4.1742 | 6.1 | (0,2,-1) |
| 21.29 | 4.1726 | 2.3 | (1,1,-2) |
| 21.30 | 4.1708 | 2.8 | (2,0,-1) |
| 21.31 | 4.1691 | 6.5 | (2,-1,-1) |
| 24.60 | 3.6184 | 1.4 | (2,0,0) |
| 24.61 | 3.6170 | 2.0 | (0,2,-2) |
| 24.62 | 3.6163 | 2.5 | (0,2,0) |
| 24.66 | 3.6104 | 8.5 | (2,0,-2) |
| 27.54 | 3.2393 | 2.0 | (2,-1,1) |
| 27.54 | 3.2386 | 2.2 | (1,-2,2) |
| 27.59 | 3.2335 | 1.7 | (1,-2,-1) |
| 27.59 | 3.2334 | 6.2 | (1,2,-1) |
| 27.59 | 3.2329 | 8.6 | (2,1,-1) |
| 27.60 | 3.2322 | 10.9 | (1,2,-2) |
| 27.61 | 3.2304 | 3.2 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
2.59765
eV/atom
Energy/atom
-3.33108
eV/atom
Energy above Hull
3.2495
eV/atom
Uncorrected Energy
-3.1937
eV/atom
Volume/atom
13.38
ų
c/a Ratio
1.0012
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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-851809
Reference Citation
The crystal structure and related material properties of Sn2N2O were obtained from the Materials Project database (MP-ID: mp-851809, 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 8.84809400
_cell_length_b 8.85538911
_cell_length_c 8.85839277
_cell_angle_alpha 109.52458799
_cell_angle_beta 109.29541323
_cell_angle_gamma 109.48181437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2N2O
_chemical_formula_sum 'Sn16 N16 O8'
_cell_volume 535.04088733
_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 0.50318100 0.00375900 0.00236900 1.0
Sn Sn1 1 0.71881300 0.96083000 0.74825100 1.0
Sn Sn2 1 0.55769800 0.34138400 0.70412300 1.0
Sn Sn3 1 0.03901600 0.32241300 0.21399200 1.0
Sn Sn4 1 0.77485400 0.52469800 0.25861400 1.0
Sn Sn5 1 0.69160800 0.22468700 0.52583500 1.0
Sn Sn6 1 0.98046800 0.98765500 0.50770500 1.0
Sn Sn7 1 0.67662300 0.70724300 0.03705200 1.0
Sn Sn8 1 0.51566600 0.50457300 0.49164500 1.0
Sn Sn9 1 0.99508600 0.49126900 0.00004700 1.0
Sn Sn10 1 0.31440700 0.28850900 0.96838600 1.0
Sn Sn11 1 0.30161800 0.77559000 0.47198100 1.0
Sn Sn12 1 0.19775800 0.45281300 0.76219700 1.0
Sn Sn13 1 0.47455000 0.69475100 0.27713600 1.0
Sn Sn14 1 0.96536200 0.68308400 0.78425700 1.0
Sn Sn15 1 0.28399000 0.03591200 0.25037400 1.0
N N16 1 0.69485000 0.95235500 0.04015000 1.0
N N17 1 0.01353500 0.50660700 0.25958700 1.0
N N18 1 0.21869800 0.45951500 0.00905200 1.0
N N19 1 0.97566600 0.25296400 0.49293700 1.0
N N20 1 0.80978400 0.57408900 0.46096600 1.0
N N21 1 0.00745000 0.50189500 0.72629700 1.0
N N22 1 0.03642500 0.77069500 0.50362300 1.0
N N23 1 0.18330000 0.23183500 0.27055700 1.0
N N24 1 0.78092200 0.55196300 0.99704100 1.0
N N25 1 0.24925600 0.70467500 0.76335400 1.0
N N26 1 0.47149800 0.51296200 0.74401900 1.0
N N27 1 0.53244900 0.98886400 0.23648300 1.0
N N28 1 0.81061200 0.81605500 0.22362400 1.0
N N29 1 0.41496600 0.18726700 0.53819100 1.0
N N30 1 0.81265100 0.77630800 0.72841600 1.0
N N31 1 0.44677900 0.18238000 0.04498700 1.0
O O32 1 0.30971600 0.02946100 0.95674200 1.0
O O33 1 0.17790100 0.40566200 0.55384700 1.0
O O34 1 0.57890600 0.84496800 0.93780000 1.0
O O35 1 0.18902500 0.19174300 0.76276000 1.0
O O36 1 0.73819700 0.28917700 0.24627600 1.0
O O37 1 0.59134400 0.81698400 0.45215300 1.0
O O38 1 0.45645500 0.00068200 0.77958400 1.0
O O39 1 0.50891800 0.45172700 0.26759100 1.0
