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-1.041 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.366 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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.000 | 112.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.002 | 37.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.005 | 172.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.005 | 137.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.007 | 172.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.009 | 112.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 0.012 | 228.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.013 | 119.6 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 0.018 | 228.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.018 | 255.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.021 | 172.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.022 | 255.1 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.025 | 172.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.028 | 150.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.031 | 255.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.038 | 262.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.039 | 48.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.040 | 153.0 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 0.042 | 228.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.042 | 172.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.047 | 276.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.047 | 239.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.048 | 137.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.049 | 102.0 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.050 | 262.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.050 | 255.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.052 | 137.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.053 | 144.0 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.054 | 192.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.061 | 192.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.064 | 177.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.065 | 177.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.070 | 153.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.071 | 236.5 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.071 | 182.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.078 | 138.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.078 | 144.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.082 | 144.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.089 | 192.0 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.092 | 187.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.097 | 187.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.099 | 255.1 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 0.100 | 274.1 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 0.100 | 274.1 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.101 | 295.7 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.103 | 34.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.104 | 187.7 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.107 | 29.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.110 | 177.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.113 | 187.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
238 | 125 | 113 | 0 | 0 | 0 |
125 | 230 | 118 | 0 | 0 | 0 |
113 | 118 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.5 | -2.1 | 0 | 0 | 0 |
-2.5 | 7 | -2.6 | 0 | 0 | 0 |
-2.1 | -2.6 | 7.2 | 0 | 0 | 0 |
0 | 0 | 0 | 17.6 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV55 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH154 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.34 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02582 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.06616 | 0.00000 | 0.00000 |
-0.35955 | -0.22434 | 0.98375 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.07115 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.84 | 0.00 | 0.00 |
0.00 | 7.66 | 0.00 |
0.00 | 0.00 | 8.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.17 | 0.00 | 0.00 |
0.00 | 14.42 | 0.00 |
0.00 | 0.00 | 17.97 |
Polycrystalline dielectric constant
εpoly∞
7.92
|
Polycrystalline dielectric constant
εpoly
15.86
|
Refractive Index n2.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlSe2 (mp-7117) | 0.1561 | 0.000 | 3 |
LiGaO2 (mp-5854) | 0.0498 | 0.000 | 3 |
LiGaS2 (mp-3647) | 0.1449 | 0.000 | 3 |
LiSn2N3 (mp-1029294) | 0.1480 | 0.065 | 3 |
Zn2MoN3 (mp-1029269) | 0.1656 | 0.118 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.0676 | 0.097 | 4 |
Li4Fe3NiO8 (mp-771673) | 0.0807 | 0.538 | 4 |
Li4FeCo3O8 (mp-773339) | 0.0787 | 0.096 | 4 |
Li12CrGa11O24 (mp-770660) | 0.0790 | 0.039 | 4 |
Li4VGa3O8 (mp-772233) | 0.0655 | 0.040 | 4 |
MgO (mp-775808) | 0.2186 | 0.086 | 2 |
FeO (mp-781777) | 0.2022 | 0.947 | 2 |
CoO (mp-561373) | 0.2537 | 0.000 | 2 |
AlN (mp-661) | 0.2556 | 0.000 | 2 |
CoO (mp-19128) | 0.2532 | 0.000 | 2 |
Ge (mp-1007760) | 0.3251 | 0.121 | 1 |
Si (mp-165) | 0.3268 | 0.011 | 1 |
C (mp-611426) | 0.3599 | 0.146 | 1 |
C (mp-47) | 0.3296 | 0.162 | 1 |
Ge (mp-1091415) | 0.3445 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn N |
Final Energy/Atom-7.3054 eV |
Corrected Energy-116.8872 eV
-116.8872 eV = -116.8872 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)