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-0.454 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. |
Density9.96 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/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 297.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 330.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 248.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 297.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 264.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 314.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 215.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 215.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 147.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 148.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 380.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 99.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 264.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 347.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 231.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 16.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 314.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrGa2 (mp-30683) | 0.2140 | 0.000 | 2 |
TiGa2 (mp-571342) | 0.1193 | 0.000 | 2 |
LaSn2 (mp-1077735) | 0.2284 | 0.014 | 2 |
SmSn2 (mp-1077593) | 0.2194 | 0.000 | 2 |
ScGa2 (mp-11413) | 0.2151 | 0.023 | 2 |
Hg (mp-975272) | 0.7374 | 0.001 | 1 |
Mn (mp-542909) | 0.6670 | 0.055 | 1 |
Hg (mp-569360) | 0.6973 | 0.001 | 1 |
W (mp-1065340) | 0.5363 | 0.491 | 1 |
Cs (mp-1012110) | 0.6104 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ga_d |
Final Energy/Atom-5.7913 eV |
Corrected Energy-69.4955 eV
-69.4955 eV = -69.4955 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)