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-0.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2N3 + N2 |
Band Gap0.960 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 MauguinPna21 [33] |
HallP 2c 2n |
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] |
---|---|---|---|---|
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.033 | 231.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.064 | 59.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 0.075 | 119.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.085 | 154.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 0.093 | 178.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.100 | 35.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.106 | 205.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.110 | 273.7 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.112 | 143.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 0.114 | 178.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.114 | 136.9 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.127 | 335.3 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.128 | 191.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.132 | 178.7 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.136 | 335.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.145 | 205.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.146 | 283.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.149 | 318.4 |
C (mp-66) | <1 1 0> | <0 1 1> | 0.160 | 178.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.160 | 231.1 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.162 | 59.6 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.166 | 273.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.170 | 273.7 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.180 | 154.1 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 1> | 0.183 | 297.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.207 | 95.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.210 | 191.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.211 | 273.7 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 0.220 | 178.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.226 | 68.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.226 | 273.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.234 | 318.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.234 | 176.9 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.235 | 297.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 0.243 | 238.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.277 | 212.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.292 | 318.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 0.294 | 191.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.296 | 191.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.303 | 95.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.306 | 95.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.313 | 231.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.317 | 97.7 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.320 | 239.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.327 | 176.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.331 | 47.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.335 | 247.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.338 | 35.4 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.340 | 273.7 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 0.341 | 205.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
159 | 108 | 97 | 0 | 0 | 0 |
108 | 147 | 108 | 0 | 0 | 0 |
97 | 108 | 159 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -7.6 | -3 | 0 | 0 | 0 |
-7.6 | 18.1 | -7.6 | 0 | 0 | 0 |
-3 | -7.6 | 13.3 | 0 | 0 | 0 |
0 | 0 | 0 | 32.6 | 0 | 0 |
0 | 0 | 0 | 0 | 51.1 | 0 |
0 | 0 | 0 | 0 | 0 | 32.6 |
Shear Modulus GV26 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH121 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.40 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.12552 | -0.07674 | -0.00548 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13393 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01050 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.14722 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.93 | 0.00 | 0.00 |
0.00 | 9.57 | 0.00 |
0.00 | 0.00 | 9.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.97 | 0.00 | 0.00 |
0.00 | 23.16 | 0.00 |
0.00 | 0.00 | 21.69 |
Polycrystalline dielectric constant
εpoly∞
9.62
|
Polycrystalline dielectric constant
εpoly
22.94
|
Refractive Index n3.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.3330 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3375 | 0.011 | 3 |
AlPO4 (mp-557362) | 0.3429 | 0.010 | 3 |
AlPO4 (mp-557842) | 0.3749 | 0.011 | 3 |
AlPO4 (mp-667363) | 0.3679 | 0.014 | 3 |
CsAlSiO4 (mp-561457) | 0.7382 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6438 | 0.000 | 4 |
SiO2 (mp-556218) | 0.1575 | 0.008 | 2 |
SiO2 (mp-556961) | 0.1355 | 0.005 | 2 |
SiO2 (mp-555700) | 0.1309 | 0.009 | 2 |
CrN2 (mp-1014339) | 0.1130 | 0.358 | 2 |
CeSe2 (mp-1080352) | 0.1469 | 0.524 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv N |
Final Energy/Atom-10.0843 eV |
Corrected Energy-121.0114 eV
-121.0114 eV = -121.0114 eV (uncorrected energy)
|
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)