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-1.435 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.999 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.000 | 249.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.006 | 88.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.009 | 265.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.010 | 35.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.012 | 318.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.014 | 88.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.024 | 88.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.024 | 229.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.024 | 159.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.027 | 194.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.033 | 194.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.035 | 50.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.042 | 159.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.042 | 159.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.049 | 199.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.053 | 159.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.059 | 318.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.064 | 151.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.082 | 229.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.082 | 252.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.090 | 141.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.096 | 142.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.100 | 160.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.100 | 318.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.100 | 212.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.122 | 70.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.125 | 282.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.125 | 119.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.126 | 50.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.127 | 201.8 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 0.144 | 249.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.145 | 353.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.145 | 353.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.151 | 249.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.152 | 201.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.156 | 151.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.168 | 300.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.177 | 265.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.181 | 371.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.186 | 159.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.186 | 17.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.186 | 53.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.187 | 201.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.191 | 88.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.195 | 212.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.195 | 106.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.196 | 123.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.198 | 249.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.206 | 159.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.210 | 302.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
150 | 111 | 66 | 0 | 0 | 0 |
111 | 150 | 66 | 0 | 0 | 0 |
66 | 66 | 129 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.4 | -10.2 | -2.7 | 0 | 0 | 0 |
-10.2 | 15.4 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV45 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy1.48 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.09 | 0.00 | 0.00 |
0.00 | 8.09 | 0.00 |
0.00 | 0.00 | 7.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
39.12 | 0.00 | 0.00 |
0.00 | 39.12 | 0.00 |
0.00 | 0.00 | 23.62 |
Polycrystalline dielectric constant
εpoly∞
7.98
|
Polycrystalline dielectric constant
εpoly
33.96
|
Refractive Index n2.83 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrTiN2 (mp-9517) | 0.1227 | 0.000 | 3 |
SrHfN2 (mp-1029396) | 0.2570 | 0.000 | 3 |
SrZrN2 (mp-1029275) | 0.3071 | 0.000 | 3 |
KCoO2 (mp-24842) | 0.3471 | 0.000 | 3 |
BaHfN2 (mp-10322) | 0.0930 | 0.000 | 3 |
Ba2Mg2Ti3Tl2O10 (mvc-2678) | 0.7446 | 0.420 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zr_sv N |
Final Energy/Atom-8.0293 eV |
Corrected Energy-64.2342 eV
-64.2342 eV = -64.2342 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)