material

NbNO

ID:

mp-7596

DOI:

10.17188/1291448


Tags: Niobium nitride oxide

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
Unknown
Formation Energy / Atom
-1.988 eV

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

Energy Above Hull / Atom
0.000 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
6.12 g/cm3

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

Decomposes To
Stable
Band Gap
1.554 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.004 180.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.005 214.6
C (mp-48) <1 1 1> <0 1 0> 0.012 235.6
Mg (mp-153) <1 0 0> <1 0 0> 0.014 134.1
GaSe (mp-1943) <1 1 1> <1 0 -1> 0.021 236.9
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.026 256.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.027 128.6
InAs (mp-20305) <1 1 1> <0 1 1> 0.029 330.3
CdS (mp-672) <0 0 1> <0 1 1> 0.030 183.5
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.031 101.5
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.035 330.3
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.042 110.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.044 183.5
CdS (mp-672) <1 1 0> <1 1 -1> 0.047 299.5
InP (mp-20351) <1 1 1> <0 1 1> 0.049 183.5
C (mp-66) <1 1 1> <0 1 1> 0.052 110.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.059 128.6
BN (mp-984) <0 0 1> <0 1 1> 0.063 110.1
NaCl (mp-22862) <1 1 0> <1 0 1> 0.078 321.7
GaSe (mp-1943) <1 1 0> <1 0 -1> 0.082 236.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.085 205.7
BaTiO3 (mp-5986) <1 1 1> <1 0 -1> 0.085 203.1
Ag (mp-124) <1 1 0> <1 1 -1> 0.086 171.1
C (mp-66) <1 0 0> <0 0 1> 0.089 25.7
GaN (mp-804) <1 1 1> <0 1 0> 0.090 183.3
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.090 110.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.095 128.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.095 107.3
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.102 128.6
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.102 183.3
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.105 183.5
WS2 (mp-224) <0 0 1> <0 1 1> 0.106 183.5
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.110 112.5
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.123 183.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.124 262.4
Au (mp-81) <1 1 0> <1 1 -1> 0.131 171.1
CdWO4 (mp-19387) <1 1 1> <1 1 -1> 0.132 256.7
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.136 209.4
GaN (mp-804) <0 0 1> <1 1 -1> 0.143 171.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.143 128.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.149 128.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.167 134.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.168 231.4
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.169 281.5
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.173 78.5
Te2W (mp-22693) <0 1 1> <0 1 0> 0.184 288.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.187 262.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.190 224.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.210 231.4
Cu (mp-30) <1 1 0> <0 0 1> 0.211 128.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
400 155 138 0 23 0
155 463 159 0 2 0
138 159 377 0 -43 0
0 0 0 138 0 3
23 2 -43 0 88 0
0 0 0 3 0 82
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.7 -1 0 -1.3 0
-0.7 2.7 -0.9 0 -0.3 0
-1 -0.9 3.7 0 2.1 0
0 0 0 7.3 0 -0.3
-1.3 -0.3 2.1 0 12.7 0
0 0 0 -0.3 0 12.2
Shear Modulus GV
114 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
235 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
237 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: N O Nb_pv
Final Energy/Atom
-9.4223 eV
Corrected Energy
-115.8770 eV
-115.8770 eV = -113.0678 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1031

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)