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-0.881 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. |
Density2.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.478 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 MauguinAea2 [41] |
HallA 2 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.003 | 232.0 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.007 | 215.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.008 | 103.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.009 | 213.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.026 | 215.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.030 | 77.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.033 | 232.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.038 | 213.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.045 | 206.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.047 | 154.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.049 | 232.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.050 | 213.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.062 | 232.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.071 | 323.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.072 | 309.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.072 | 215.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.074 | 154.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 0.074 | 294.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.079 | 350.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.081 | 188.9 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 0.082 | 137.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 0.084 | 205.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.095 | 54.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.101 | 215.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.105 | 309.4 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.114 | 274.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.114 | 205.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.121 | 134.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.122 | 54.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.125 | 54.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.129 | 54.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.131 | 134.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.141 | 350.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.149 | 154.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.164 | 108.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.164 | 161.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.165 | 108.0 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.166 | 232.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.173 | 188.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.174 | 108.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.181 | 350.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.186 | 350.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.187 | 108.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.189 | 232.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.193 | 134.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.195 | 350.9 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.195 | 205.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.197 | 134.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.200 | 350.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.205 | 215.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 126 | 35 | 0 | 0 | 0 |
126 | 452 | 67 | 0 | 0 | 0 |
35 | 67 | 207 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.9 | -0.6 | 0 | 0 | 0 |
-1.9 | 2.8 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 2298.5 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 185.6 |
Shear Modulus GV58 GPa |
Bulk Modulus KV144 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy141.05 |
Poisson's Ratio0.39 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00759 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.15595 | 0.00000 | 0.00000 |
0.14859 | 0.37597 | -0.12188 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.42224 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.96 | 0.00 | 0.00 |
0.00 | 4.63 | 0.00 |
0.00 | 0.00 | 2.98 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.29 | 0.00 | 0.00 |
0.00 | 9.32 | 0.00 |
0.00 | 0.00 | 5.14 |
Polycrystalline dielectric constant
εpoly∞
3.52
|
Polycrystalline dielectric constant
εpoly
6.58
|
Refractive Index n1.88 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C N |
Final Energy/Atom-8.2935 eV |
Corrected Energy-116.1093 eV
-116.1093 eV = -116.1093 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)