material

NbZn2N3

ID:

mp-1029422


Tags: CNGMD Nitrides

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
NM
Formation Energy / Atom
-0.585 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
5.63 g/cm3

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

Decomposes To
Stable
Band Gap
2.141 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 0> 0.020 187.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.021 323.4
GaTe (mp-542812) <1 0 0> <0 1 0> 0.027 316.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.029 53.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.030 53.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.031 94.9
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.032 215.6
Si (mp-149) <1 0 0> <1 0 0> 0.032 269.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.033 269.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.036 215.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.038 187.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.043 347.8
Ni (mp-23) <1 1 0> <0 0 1> 0.044 172.7
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.044 315.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.046 31.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.058 57.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.059 57.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.066 57.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.066 315.5
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.066 131.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.072 215.6
Ge (mp-32) <1 1 0> <0 1 0> 0.073 94.9
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.080 284.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.085 31.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.087 221.3
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.089 126.5
C (mp-48) <1 0 1> <1 0 0> 0.106 161.7
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.114 284.6
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.115 94.9
AlN (mp-661) <1 1 0> <1 0 0> 0.117 53.9
Ag (mp-124) <1 0 0> <0 0 1> 0.124 172.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.125 215.6
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.128 315.5
CdS (mp-672) <1 0 0> <0 1 0> 0.130 284.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.134 172.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.136 172.7
Ni (mp-23) <1 0 0> <0 1 0> 0.138 284.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.141 125.0
GaAs (mp-2534) <1 1 0> <0 1 0> 0.143 94.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.143 31.6
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.149 215.6
SiC (mp-11714) <1 1 1> <0 1 0> 0.149 221.3
Si (mp-149) <1 1 0> <1 1 0> 0.150 125.0
Ni (mp-23) <1 1 1> <0 0 1> 0.158 172.7
Mg (mp-153) <0 0 1> <0 1 0> 0.160 158.1
Au (mp-81) <1 0 0> <0 0 1> 0.161 172.7
GaN (mp-804) <1 1 1> <1 0 0> 0.171 215.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.171 53.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.172 221.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.173 158.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 99 112 0 0 0
99 208 94 0 0 0
112 94 219 0 0 0
0 0 0 49 0 0
0 0 0 0 51 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
7 -2.1 -2.6 0 0 0
-2.1 6.6 -1.7 0 0 0
-2.6 -1.7 6.6 0 0 0
0 0 0 20.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.4
Shear Modulus GV
53 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.33277 0.03125 -0.60040 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.68716 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.38 0.00 0.00
0.00 7.87 0.00
0.00 0.00 7.67
Dielectric Tensor εij (total)
13.65 0.00 0.00
0.00 15.26 0.00
0.00 0.00 15.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.64
Polycrystalline dielectric constant εpoly
(total)
14.90
Refractive Index n
2.76
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnZn4O5 (mp-774024) 0.1114 0.011 3
InAgS2 (mp-21459) 0.1120 0.002 3
TaZn2N3 (mp-1029387) 0.0562 0.000 3
Zn2SbN3 (mp-1029334) 0.0754 0.000 3
Zn2MoN3 (mp-1029269) 0.1136 0.000 3
Li2ZnSnS4 (mp-555186) 0.0670 0.000 4
ZnGaNO (mp-558481) 0.1989 0.059 4
ZnGa3N3O (mp-555777) 0.1790 0.025 4
GaSi3C3N (mp-1079836) 0.2029 0.069 4
MnCu2GeS4 (mp-20474) 0.2228 0.000 4
MgSe (mp-1018040) 0.1783 0.000 2
CdTe (mp-685146) 0.1365 0.005 2
BP (mp-1008559) 0.1807 0.012 2
InSb (mp-1007661) 0.1805 0.012 2
BeO (mp-2542) 0.1775 0.000 2
Ge (mp-1007760) 0.1816 0.020 1
Si (mp-165) 0.1791 0.011 1
C (mp-47) 0.1802 0.160 1
Ge (mp-1091415) 0.2400 0.022 1
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: Nb_pv Zn N
Final Energy/Atom
-6.6706 eV
Corrected Energy
-80.0473 eV
-80.0473 eV = -80.0473 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • CNGMD Nitrides

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)