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-0.181 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. |
Density8.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 0.000 | 163.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 283.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.006 | 157.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.009 | 163.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.011 | 157.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.012 | 218.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.021 | 157.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.026 | 163.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.042 | 283.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.046 | 218.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.050 | 62.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.053 | 251.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.060 | 267.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.089 | 157.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.105 | 163.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.107 | 62.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.111 | 62.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.112 | 44.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.114 | 133.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.115 | 283.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.133 | 94.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.156 | 267.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.158 | 283.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.184 | 251.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.186 | 157.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.194 | 314.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.198 | 251.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.202 | 31.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.204 | 62.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.218 | 133.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.219 | 89.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.247 | 178.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.251 | 311.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.255 | 157.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.286 | 31.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.289 | 283.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.294 | 89.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.314 | 62.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.318 | 157.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.321 | 44.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.338 | 311.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.341 | 251.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.344 | 218.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.351 | 62.9 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.359 | 311.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.375 | 220.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.382 | 163.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.395 | 314.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.405 | 89.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.410 | 44.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
210 | 51 | 51 | 0 | 0 | 0 |
51 | 210 | 51 | 0 | 0 | 0 |
51 | 51 | 210 | 0 | 0 | 0 |
0 | 0 | 0 | 46 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.5 | 0 |
0 | 0 | 0 | 0 | 0 | 21.5 |
Shear Modulus GV60 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Ga (mp-2670) | 0.0000 | 0.055 | 2 |
Cr3Si (mp-729) | 0.0000 | 0.000 | 2 |
V3Pd (mp-1664) | 0.0000 | 0.000 | 2 |
V3Pt (mp-2211) | 0.0000 | 0.000 | 2 |
Pd3N (mp-1079947) | 0.0000 | 1.225 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Hg |
Final Energy/Atom-6.6674 eV |
Corrected Energy-53.3392 eV
-53.3392 eV = -53.3392 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)