Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe 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. |
Density6.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3SbN3 + N2 + Sb |
Band Gap0.190 eVIn 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. |
Hermann MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
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 |
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 GV65 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.29 |
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 ‖eij‖max0.74457 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
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∞
52.40
|
Polycrystalline dielectric constant
εpoly
58.50
|
Refractive Index n7.24 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0908 | 0.000 | 3 |
MnZn4O5 (mp-774024) | 0.0807 | 0.008 | 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 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.0897 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.1967 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.1936 | 0.025 | 4 |
GaSi3C3N (mp-1079836) | 0.2294 | 0.068 | 4 |
MgSe (mp-1018040) | 0.1268 | 0.042 | 2 |
YbF (mp-981262) | 0.1328 | 0.344 | 2 |
CdTe (mp-685146) | 0.1324 | 0.006 | 2 |
MnSe (mp-999540) | 0.1339 | 0.000 | 2 |
BeO (mp-2542) | 0.1262 | 0.000 | 2 |
Ge (mp-1007760) | 0.1447 | 0.121 | 1 |
Si (mp-165) | 0.1446 | 0.011 | 1 |
C (mp-611426) | 0.2312 | 0.146 | 1 |
C (mp-47) | 0.1468 | 0.162 | 1 |
Ge (mp-1091415) | 0.2362 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb N |
Final Energy/Atom-5.1256 eV |
Corrected Energy-63.6737 eV
Uncorrected energy = -61.5077 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -63.6737 eV
|
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)