material

OsN2
ID:

mp-973935
DOI:

10.17188/1314362

Tags: Rhodium dinitride Osmium dinitride Iridium dinitride Ruthenium dinitride High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.049 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.049 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
10.57 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Os + N2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.7
Ag (mp-124) <1 1 1> <0 0 1> 0.002 89.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.011 62.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.017 172.7
Au (mp-81) <1 1 1> <0 0 1> 0.031 89.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.038 214.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.040 172.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.041 165.8
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.046 234.4
C (mp-48) <1 1 1> <0 0 1> 0.051 234.9
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.053 171.9
Cu (mp-30) <1 1 1> <0 0 1> 0.055 89.8
GaN (mp-804) <1 1 1> <1 1 0> 0.061 121.4
C (mp-48) <1 0 1> <0 0 1> 0.069 158.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.071 297.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.073 221.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.082 241.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 1> 0.084 151.5
InP (mp-20351) <1 1 1> <0 0 1> 0.087 62.2
GaP (mp-2490) <1 1 0> <1 0 1> 0.091 171.9
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.098 121.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.105 131.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.109 110.5
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.118 125.0
C (mp-66) <1 1 1> <0 0 1> 0.133 89.8
AlN (mp-661) <1 0 1> <0 0 1> 0.135 89.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.151 138.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.151 186.5
Te2W (mp-22693) <0 1 1> <1 0 1> 0.153 234.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.155 89.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.161 214.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.175 110.5
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.187 218.6
InSb (mp-20012) <1 0 0> <1 1 0> 0.193 218.6
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.193 221.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.194 241.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.194 117.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.198 27.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.199 276.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.201 186.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.204 125.0
Ni (mp-23) <1 0 0> <1 1 0> 0.204 24.3
CdTe (mp-406) <1 0 0> <1 1 0> 0.207 218.6
C (mp-48) <0 0 1> <0 0 1> 0.207 20.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.210 103.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.221 89.8
Mg (mp-153) <1 1 0> <1 0 1> 0.224 171.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.228 27.6
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.230 218.6
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.232 315.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
279 94 21 0 0 0
94 279 21 0 0 0
21 21 1425 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.4 0 0 0 0
-1.4 4.1 0 0 0 0
0 0 0.7 0 0 0
0 0 0 21.2 0 0
0 0 0 0 21.2 0
0 0 0 0 0 10.9
Shear Modulus GV
160 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
6.23
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CIN (mp-30068) 0.6486 0.460 3
CuCN (mp-35308) 0.7392 0.238 3
AuCN (mp-29196) 0.4483 0.250 3
AgCN (mp-9519) 0.6915 0.341 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Os_pv N
Final Energy/Atom
-8.9925 eV
Corrected Energy
-26.9776 eV
-26.9776 eV = -26.9776 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 260547
  • 260545
  • 260548
  • 260546
Submitted by
User remarks:
  • Ruthenium dinitride
  • High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)