Basic Information
Formula
Sr3N2
MP-ID
mp-1013529
Elements
2
Sites
5
Density
3.9132
g/cm³
Volume
123.43
ų
Cell a
4.9790
Å
Cell b
4.9790
Å
Cell c
4.9790
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.81 | 4.9790 | 32.8 | (1,0,0) |
| 25.30 | 3.5207 | 12.4 | (1,1,0) |
| 31.11 | 2.8746 | 100.0 | (1,1,1) |
| 36.08 | 2.4895 | 60.9 | (2,0,0) |
| 40.51 | 2.2267 | 16.1 | (2,1,0) |
| 44.58 | 2.0327 | 6.3 | (2,1,1) |
| 51.94 | 1.7603 | 40.9 | (2,2,0) |
| 55.36 | 1.6597 | 7.9 | (3,0,0) |
| 58.63 | 1.5745 | 3.1 | (3,1,0) |
| 61.80 | 1.5012 | 41.0 | (3,1,1) |
| 64.87 | 1.4373 | 13.7 | (2,2,2) |
| 67.87 | 1.3809 | 3.5 | (3,2,0) |
| 70.81 | 1.3307 | 3.7 | (3,2,1) |
| 76.54 | 1.2448 | 6.3 | (4,0,0) |
| 79.34 | 1.2076 | 4.5 | (3,2,2) |
| 82.13 | 1.1736 | 2.0 | (4,1,1) |
| 84.89 | 1.1423 | 17.2 | (3,3,1) |
| 87.65 | 1.1133 | 18.4 | (4,2,0) |
Energy Properties
Formation Energy/atom
-0.11248
eV/atom
Energy/atom
-12.85138
eV/atom
Energy above Hull
0.5582
eV/atom
Uncorrected Energy
-4.3273
eV/atom
Volume/atom
24.69
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
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
46.799
GPa
GVRH
35.077
GPa
Young's Modulus E
84.195
GPa
Poisson Ratio ν
0.200
Pugh Ratio K/G
1.334
Vickers Hardness Est.
8.438
GPa
Ductility
Ductile
Anisotropy
0.730
Lame λ
23.414
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.400
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7300
Homogeneous Poisson ν
0.2000
Debye Temperature
737.1
K
Sound Velocity
3,305.3
m/s
Homogeneity
0.2000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1013529
Reference Citation
The crystal structure and related material properties of Sr3N2 were obtained from the Materials Project database (MP-ID: mp-1013529, 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_Sr3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97900100
_cell_length_b 4.97900100
_cell_length_c 4.97900100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3N2
_chemical_formula_sum 'Sr3 N2'
_cell_volume 123.43168011
_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
Sr Sr0 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
