material

VZn2N3

ID:

mp-1029262


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
-0.584 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
5.22 g/cm3

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

Decomposes To
Stable
Band Gap
1.532 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]
CdSe (mp-2691) <1 1 0> <0 1 0> 0.004 326.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.013 326.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.030 326.8
Cu (mp-30) <1 1 0> <1 1 1> 0.030 239.1
PbSe (mp-2201) <1 1 0> <0 1 0> 0.031 326.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.032 53.8
InAs (mp-20305) <1 1 0> <0 1 0> 0.040 326.8
TeO2 (mp-2125) <0 1 0> <0 1 0> 0.041 207.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.043 203.0
GaN (mp-804) <1 1 1> <0 1 1> 0.046 61.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.047 118.8
GaN (mp-804) <0 0 1> <0 0 1> 0.049 53.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.052 221.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.059 253.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.062 295.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.070 53.8
BN (mp-984) <0 0 1> <1 1 1> 0.077 159.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.078 267.4
GaN (mp-804) <1 0 0> <1 0 0> 0.080 50.7
GaN (mp-804) <1 0 1> <0 1 0> 0.089 267.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.090 176.4
Mg (mp-153) <1 0 0> <1 0 0> 0.097 50.7
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.099 89.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.102 161.5
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.104 239.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.114 269.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.118 117.6
SiC (mp-11714) <1 1 1> <0 1 0> 0.126 326.8
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.126 148.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.127 148.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.131 148.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.132 203.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.144 318.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.155 148.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.157 161.5
C (mp-48) <1 1 1> <0 1 0> 0.162 267.4
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.166 118.8
WS2 (mp-224) <0 0 1> <0 1 0> 0.168 89.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.169 89.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.171 304.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.174 323.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.175 323.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.177 161.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.184 203.0
SiC (mp-11714) <1 1 0> <0 1 0> 0.186 267.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.187 161.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.187 326.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.188 74.0
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.195 61.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.202 161.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 104 113 0 0 0
104 240 101 0 0 0
113 101 258 0 0 0
0 0 0 55 0 0
0 0 0 0 53 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.8 -1.9 0 0 0
-1.8 5.5 -1.4 0 0 0
-1.9 -1.4 5.2 0 0 0
0 0 0 18 0 0
0 0 0 0 18.9 0
0 0 0 0 0 16.9
Shear Modulus GV
61 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.32

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
0.68771 0.85961 -1.28882 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.69497 C/m2
Crystallographic Direction vmax
0.00000
-1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.57 0.00 0.00
0.00 9.55 0.00
0.00 0.00 8.92
Dielectric Tensor εij (total)
17.72 0.00 0.00
0.00 19.82 0.00
0.00 0.00 21.68
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.01
Polycrystalline dielectric constant εpoly
(total)
19.74
Refractive Index n
3.00
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
In11Cu9Se20 (mp-677803) 0.1852 0.034 3
Ag2GeSe3 (mp-1096802) 0.1964 0.004 3
Zn2CrN3 (mp-1029458) 0.0796 0.000 3
MnZn2N3 (mp-1029354) 0.0689 0.000 3
ZnGeN2 (mp-2979) 0.1829 0.000 3
Li2ZnGeO4 (mp-8184) 0.1777 0.000 4
Cd2GaAgS4 (mp-6356) 0.1741 0.000 4
Li2AlCoO4 (mp-770553) 0.2177 0.066 4
Li2CoGeO4 (mp-769776) 0.1976 0.000 4
Li2CoGeO4 (mp-769771) 0.2200 0.004 4
ZnP2 (mp-2782) 0.2466 0.000 2
ZnP2 (mp-11025) 0.2467 0.000 2
BC5 (mp-1077743) 0.2808 0.264 2
BC7 (mp-1080030) 0.2876 0.242 2
BC7 (mp-1079046) 0.2791 0.240 2
Sn (mp-949028) 0.3731 0.027 1
Si (mp-971662) 0.3715 0.063 1
C (mp-1078845) 0.3733 0.265 1
Ge (mp-1091415) 0.4227 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: V_pv Zn N
Final Energy/Atom
-6.4992 eV
Corrected Energy
-77.9900 eV
-77.9900 eV = -77.9900 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)