OsN2

Traditional Materials TRA

MP-ID: mp-1018852 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

OsN2

MP-ID

mp-1018852

Elements

Sites

Density

13.8600

g/cm³

Volume

52.29

Å³

Cell a

4.4261

Cell b

4.4261

Cell c

2.6694

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
28.52	3.1298	100.0	(1,1,0)
33.57	2.6694	28.8	(0,0,1)
40.77	2.2131	49.0	(2,0,0)
44.62	2.0310	84.4	(1,1,1)
53.81	1.7037	40.8	(2,0,1)
59.03	1.5649	16.2	(2,2,0)
66.84	1.3997	24.1	(3,1,0)
69.65	1.3500	19.6	(2,2,1)
70.56	1.3347	5.8	(0,0,2)
76.91	1.2396	27.7	(3,1,1)
77.80	1.2277	13.0	(1,1,2)
84.83	1.1429	12.3	(2,0,2)
88.33	1.1065	4.6	(4,0,0)

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Energy Properties

Formation Energy/atom

0.92462

eV/atom

Energy/atom

-22.82295

eV/atom

Energy above Hull

0.9246

eV/atom

Uncorrected Energy

-8.1348

eV/atom

Volume/atom

8.72

Å³

c/a Ratio

0.6031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

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)

aaadnwtk aaadwleu aaadybmu aaaesjdc aaafsoak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018852

Reference Citation

The crystal structure and related material properties of OsN2 were obtained from the Materials Project database (MP-ID: mp-1018852, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_OsN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42613800
_cell_length_b   4.42613800
_cell_length_c   2.66935700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsN2
_chemical_formula_sum   'Os2 N4'
_cell_volume   52.29456576
_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  0.50000000  0.50000000  0.00000000  1.0
  Os  Os1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.88774600  0.38774600  0.50000000  1.0
  N  N3  1  0.11225400  0.61225400  0.50000000  1.0
  N  N4  1  0.38774600  0.11225400  0.50000000  1.0
  N  N5  1  0.61225400  0.88774600  0.50000000  1.0

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