OsN2
传统材料 TRAMP-ID: mp-1008823 · Space group: Amm2 (#38)
Basic Information
Formula
OsN2
MP-ID
mp-1008823
Elements
2
Sites
3
Density
12.3363
g/cm³
Volume
29.38
ų
Cell a
3.2194
Å
Cell b
3.2194
Å
Cell c
3.6767
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
129.56
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.21 | 3.6767 | 100.0 | (0,0,1) |
| 30.70 | 2.9125 | 49.4 | (1,-1,0) |
| 36.19 | 2.4819 | 75.4 | (1,0,0) |
| 39.47 | 2.2830 | 70.0 | (1,-1,1) |
| 44.02 | 2.0571 | 98.6 | (1,0,1) |
| 49.59 | 1.8384 | 14.1 | (0,0,2) |
| 58.21 | 1.5849 | 25.3 | (2,-1,0) |
| 59.46 | 1.5546 | 22.2 | (1,-1,2) |
| 62.91 | 1.4772 | 35.2 | (1,0,2) |
| 63.93 | 1.4563 | 8.4 | (2,-2,0) |
| 63.97 | 1.4554 | 29.6 | (2,-1,1) |
| 68.39 | 1.3717 | 7.9 | (1,1,0) |
| 69.42 | 1.3539 | 12.3 | (2,-2,1) |
| 73.72 | 1.2851 | 9.7 | (1,1,1) |
| 76.81 | 1.2409 | 8.1 | (2,0,0) |
| 77.96 | 1.2256 | 5.4 | (0,0,3) |
| 79.92 | 1.2004 | 15.2 | (2,-1,2) |
| 81.94 | 1.1758 | 17.0 | (2,0,1) |
| 84.96 | 1.1415 | 7.3 | (2,-2,2) |
| 86.07 | 1.1296 | 6.3 | (1,-1,3) |
| 89.05 | 1.0994 | 5.9 | (1,1,2) |
| 89.10 | 1.0989 | 12.9 | (1,0,3) |
Energy Properties
Formation Energy/atom
0.64528
eV/atom
Energy/atom
-23.10229
eV/atom
Energy above Hull
0.6453
eV/atom
Uncorrected Energy
-8.4142
eV/atom
Volume/atom
9.79
ų
c/a Ratio
1.1421
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008823
Reference Citation
The crystal structure and related material properties of OsN2 were obtained from the Materials Project database (MP-ID: mp-1008823, 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_OsN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21935424
_cell_length_b 3.21935424
_cell_length_c 3.67672500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 129.56366293
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsN2
_chemical_formula_sum 'Os1 N2'
_cell_volume 29.37693601
_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
Os Os0 1 0.31389900 0.68610100 0.50000000 1.0
N N1 1 0.00970200 0.99029800 0.81336400 1.0
N N2 1 0.00970200 0.99029800 0.18663600 1.0
