material

Zn2SbN3

ID:

mp-1029334


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
-0.035 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
6.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.174 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 176.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 176.6
C (mp-66) <1 1 1> <0 0 1> 0.005 176.6
Mg (mp-153) <1 1 1> <1 0 0> 0.013 331.5
Si (mp-149) <1 1 0> <0 1 0> 0.015 127.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.017 127.4
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.022 127.4
LaF3 (mp-905) <1 0 0> <0 1 1> 0.037 267.7
CdS (mp-672) <1 0 0> <0 1 0> 0.055 286.6
LiF (mp-1138) <1 0 0> <0 1 1> 0.058 66.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.060 95.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.061 55.3
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.065 267.7
Si (mp-149) <1 0 0> <0 1 1> 0.068 267.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.070 55.3
GaP (mp-2490) <1 1 0> <0 1 0> 0.074 127.4
GaN (mp-804) <0 0 1> <0 0 1> 0.077 117.7
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.084 159.2
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.084 242.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.087 176.6
Ge (mp-32) <1 0 0> <0 1 1> 0.087 66.9
Cu (mp-30) <1 0 0> <1 0 0> 0.088 221.0
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.089 127.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.090 221.0
C (mp-48) <0 0 1> <0 1 1> 0.092 267.7
TiO2 (mp-390) <1 1 1> <1 0 1> 0.093 161.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.095 31.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.097 31.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.101 221.0
AlN (mp-661) <0 0 1> <0 1 0> 0.102 222.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.103 176.6
LiF (mp-1138) <1 1 0> <0 1 0> 0.107 95.5
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.112 165.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.117 191.3
GaN (mp-804) <1 1 1> <1 0 0> 0.129 331.5
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.130 127.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.138 95.5
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.141 176.6
GaAs (mp-2534) <1 0 0> <0 1 1> 0.141 66.9
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.164 350.3
AlN (mp-661) <1 1 0> <1 0 0> 0.170 55.3
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.172 286.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.183 127.4
Ge (mp-32) <1 1 0> <0 1 0> 0.184 95.5
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.185 31.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.185 176.6
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.187 66.9
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.196 331.5
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.197 222.9
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.199 222.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 93 75 0 0 0
93 222 75 0 0 0
75 75 254 0 0 0
0 0 0 55 0 0
0 0 0 0 56 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
5.7 -2 -1.1 0 0 0
-2 5.7 -1.1 0 0 0
-1.1 -1.1 4.6 0 0 0
0 0 0 18.3 0 0
0 0 0 0 17.8 0
0 0 0 0 0 15.8
Shear Modulus GV
65 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.08790 0.00000
0.00000 0.00000 0.00000 -0.10243 0.00000 0.00000
-0.47020 -0.30579 0.48969 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.74457 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
75.23 0.00 0.00
0.00 23.66 0.00
0.00 0.00 58.30
Dielectric Tensor εij (total)
80.85 0.00 0.00
0.00 28.93 0.00
0.00 0.00 65.71
Polycrystalline dielectric constant εpoly
(electronic contribution)
52.40
Polycrystalline dielectric constant εpoly
(total)
58.50
Refractive Index n
7.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0908 0.000 3
MnZn4O5 (mp-774024) 0.0807 0.011 3
LiInSe2 (mp-20310) 0.0726 0.001 3
ZnSnN2 (mp-1029469) 0.0970 0.000 3
NbZn2N3 (mp-1029422) 0.0754 0.000 3
LiCo7O7F (mp-764039) 0.2277 0.052 4
Li2ZnSnS4 (mp-555186) 0.0897 0.000 4
ZnGaNO (mp-558481) 0.1967 0.059 4
ZnGa3N3O (mp-555777) 0.1936 0.025 4
GaSi3C3N (mp-1079836) 0.2294 0.068 4
MgSe (mp-1018040) 0.1268 0.000 2
YbF (mp-981262) 0.1328 0.338 2
CdTe (mp-685146) 0.1324 0.005 2
MnSe (mp-999540) 0.1339 0.000 2
BeO (mp-2542) 0.1262 0.000 2
Ge (mp-1007760) 0.1447 0.020 1
Si (mp-165) 0.1446 0.011 1
C (mp-611426) 0.2312 0.145 1
C (mp-47) 0.1468 0.160 1
Ge (mp-1091415) 0.2362 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: Zn Sb N
Final Energy/Atom
-5.1233 eV
Corrected Energy
-122.9597 eV
-122.9597 eV = -122.9597 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)