Basic Information
Formula
Ni3SnN
MP-ID
mp-1017632
Elements
3
Sites
5
Density
8.5879
g/cm³
Volume
59.71
ų
Cell a
3.9085
Å
Cell b
3.9085
Å
Cell c
3.9085
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.75 | 3.9085 | 5.3 | (1,0,0) |
| 32.39 | 2.7637 | 14.0 | (1,1,0) |
| 39.95 | 2.2566 | 100.0 | (1,1,1) |
| 46.47 | 1.9543 | 56.3 | (2,0,0) |
| 52.34 | 1.7479 | 3.5 | (2,1,0) |
| 57.78 | 1.5957 | 5.7 | (2,1,1) |
| 67.82 | 1.3819 | 34.6 | (2,2,0) |
| 72.56 | 1.3028 | 2.2 | (2,2,1) |
| 77.18 | 1.2360 | 2.7 | (3,1,0) |
| 81.71 | 1.1785 | 36.3 | (3,1,1) |
| 86.20 | 1.1283 | 12.0 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.07357
eV/atom
Energy/atom
-6.01123
eV/atom
Energy above Hull
0.0805
eV/atom
Uncorrected Energy
-5.9390
eV/atom
Volume/atom
11.94
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0384
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000640
μB/ų
Elastic Properties
KVRH
174.329
GPa
GVRH
44.265
GPa
Young's Modulus E
122.432
GPa
Poisson Ratio ν
0.383
Pugh Ratio K/G
3.938
Vickers Hardness Est.
0.694
GPa
Ductility
Brittle
Anisotropy
0.445
Lame λ
144.819
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4450
Homogeneous Poisson ν
0.3830
Debye Temperature
333.9
K
Sound Velocity
2,564.0
m/s
Homogeneity
0.3830
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017632
Reference Citation
The crystal structure and related material properties of Ni3SnN were obtained from the Materials Project database (MP-ID: mp-1017632, 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_Ni3SnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90851800
_cell_length_b 3.90851800
_cell_length_c 3.90851800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3SnN
_chemical_formula_sum 'Ni3 Sn1 N1'
_cell_volume 59.70852587
_cell_formula_units_Z 1
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
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
