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-0.150 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. |
Density3.97 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 243.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 172.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 258.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 304.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 304.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 243.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 304.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 216.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 182.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 258.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 182.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 304.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 243.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 243.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 243.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 258.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 182.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 216.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 182.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 304.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 258.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 172.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 61.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 243.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 304.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 304.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 304.8 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 86.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 304.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 108.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 61.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 243.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 182.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 108.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 182.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 258.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 61.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 86.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 121.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 108.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2SnSb4 (mp-675535) | 0.6766 | 0.230 | 3 |
Tl3AgTe2 (mp-650442) | 0.5677 | 0.000 | 3 |
SrLiBi (mp-30456) | 0.6404 | 0.000 | 3 |
LiEuSb (mp-1095425) | 0.6223 | 0.000 | 3 |
LiEuBi (mp-1095380) | 0.6239 | 0.000 | 3 |
Tm3Ga5 (mp-30677) | 0.5870 | 0.000 | 2 |
Mg2Si (mp-1074729) | 0.5622 | 0.144 | 2 |
Zr2Al3 (mp-1482) | 0.5723 | 0.000 | 2 |
Hf2Ga3 (mp-11441) | 0.5887 | 0.000 | 2 |
Zr2Ga3 (mp-30686) | 0.5694 | 0.000 | 2 |
U (mp-1077335) | 0.6914 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ga_d |
Final Energy/Atom-2.4625 eV |
Corrected Energy-39.4001 eV
-39.4001 eV = -39.4001 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)