Final Magnetic Moment0.001 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-0.248 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.466 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.001 | 130.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.002 | 130.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.004 | 130.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.005 | 208.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.006 | 98.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.007 | 52.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.009 | 130.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.011 | 286.3 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.013 | 26.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.015 | 234.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.023 | 130.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.029 | 182.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.033 | 130.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.035 | 182.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.037 | 295.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.040 | 312.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.044 | 136.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.054 | 208.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.056 | 260.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.057 | 295.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.069 | 364.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.073 | 156.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.078 | 234.2 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.088 | 182.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.093 | 130.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.098 | 130.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.109 | 234.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.111 | 208.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.120 | 130.1 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.121 | 234.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.122 | 286.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.125 | 364.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.128 | 78.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.135 | 130.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.135 | 260.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.136 | 338.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.148 | 286.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.155 | 338.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.155 | 285.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.161 | 208.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.165 | 26.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.177 | 104.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.196 | 197.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.219 | 130.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.222 | 234.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.232 | 234.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.252 | 156.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.255 | 286.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.262 | 130.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.266 | 234.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 48 | 43 | 0 | 0 | 0 |
48 | 112 | 43 | 0 | 0 | 0 |
43 | 43 | 121 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | -4 | -2.8 | 0 | 0 | 0 |
-4 | 11.7 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV43 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.02217 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02217 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02217 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.10 | 0.00 | 0.00 |
0.00 | 10.10 | 0.00 |
0.00 | 0.00 | 9.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.18 | 0.00 | 0.00 |
0.00 | 11.18 | 0.00 |
0.00 | 0.00 | 10.44 |
Polycrystalline dielectric constant
εpoly∞
9.83
|
Polycrystalline dielectric constant
εpoly
10.93
|
Refractive Index n3.14 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu2SnTe3 (mp-675880) | 0.2018 | 0.018 | 3 |
Li2BiO3 (mp-755487) | 0.1956 | 0.091 | 3 |
Cu5Si2S7 (mp-510418) | 0.2183 | 0.000 | 3 |
Cu2SnSe3 (mp-11658) | 0.2163 | 0.014 | 3 |
ZnGeN2 (mp-2979) | 0.2178 | 0.000 | 3 |
Cd2GaAgS4 (mp-6356) | 0.2655 | 0.000 | 4 |
ZnCu2SiS4 (mp-977414) | 0.2695 | 0.002 | 4 |
Li3AlFeO5 (mp-770691) | 0.2685 | 0.212 | 4 |
ZnGa3N3O (mp-555777) | 0.2696 | 5.250 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.2702 | 0.000 | 4 |
ZnP2 (mp-2782) | 0.0033 | 0.000 | 2 |
BC5 (mp-1077743) | 0.2766 | 0.265 | 2 |
FeO (mp-781777) | 0.2850 | 0.947 | 2 |
ZnP2 (mp-1392) | 0.2360 | 0.004 | 2 |
BC7 (mp-1079046) | 0.2867 | 0.240 | 2 |
Sn (mp-949028) | 0.3765 | 0.030 | 1 |
Si (mp-971662) | 0.3753 | 0.064 | 1 |
Si (mp-1079297) | 0.3573 | 0.074 | 1 |
C (mp-1078845) | 0.2881 | 0.266 | 1 |
C (mp-1080826) | 0.3163 | 0.299 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P |
Final Energy/Atom-4.2773 eV |
Corrected Energy-102.6540 eV
-102.6540 eV = -102.6540 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)