OsN2

传统材料 TRA

MP-ID: mp-1018851 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

OsN2

MP-ID

mp-1018851

Elements

Sites

Density

12.2282

g/cm³

Volume

59.27

Å³

Cell a

3.0345

Cell b

3.0345

Cell c

7.4326

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
23.95	3.7163	55.0	(0,0,0,2)
34.12	2.6280	9.7	(1,0,-1,0)
36.26	2.4777	100.0	(1,0,-1,1)
42.11	2.1457	27.8	(1,0,-1,2)
49.02	1.8582	8.2	(0,0,0,4)
50.64	1.8027	26.1	(1,0,-1,3)
50.64	1.8027	13.1	(1,-1,0,3)
61.07	1.5173	18.4	(2,-1,-1,0)
61.08	1.5172	9.6	(1,0,-1,4)
66.57	1.4047	21.1	(2,-1,-1,2)
73.14	1.2939	13.3	(2,0,-2,1)
73.14	1.2939	13.3	(1,0,-1,5)
76.97	1.2388	3.0	(2,0,-2,2)
76.97	1.2388	1.5	(2,-2,0,2)
76.97	1.2388	3.1	(0,0,0,6)
81.99	1.1752	11.8	(2,-1,-1,4)
83.23	1.1608	6.4	(2,0,-2,3)
83.23	1.1608	3.2	(2,-2,0,3)
86.94	1.1205	1.9	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.65964

eV/atom

Energy/atom

-23.08793

eV/atom

Energy above Hull

0.6596

eV/atom

Uncorrected Energy

-8.3998

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

2.4493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

K_VRH

311.159

GPa

G_VRH

11.242

GPa

Young's Modulus E

33.325

GPa

Poisson Ratio ν

0.482

Pugh Ratio K/G

27.678

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-12.796

Lame λ

303.664

GPa

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

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadnxle aaaduojd aaadybnn aaaetgoy aaafjcvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018851

Reference Citation

The crystal structure and related material properties of OsN2 were obtained from the Materials Project database (MP-ID: mp-1018851, 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   3.03453577
_cell_length_b   3.03453577
_cell_length_c   7.43261500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsN2
_chemical_formula_sum   'Os2 N4'
_cell_volume   59.27298700
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.25000000  1.0
  Os  Os1  1  0.33333300  0.66666700  0.75000000  1.0
  N  N2  1  0.00000000  0.00000000  0.41197100  1.0
  N  N3  1  0.00000000  0.00000000  0.58802900  1.0
  N  N4  1  0.00000000  0.00000000  0.91197100  1.0
  N  N5  1  0.00000000  0.00000000  0.08802900  1.0

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