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-0.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density14.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa3Ge |
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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationNLC†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 1 0> | 306.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 270.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 229.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 153.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 216.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 153.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 270.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 216.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 270.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 270.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 229.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 108.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 270.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 270.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 270.5 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 121.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 324.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 270.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 216.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 270.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 216.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 229.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.4 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 242.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 229.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 216.4 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 306.0 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 153.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 108.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 153.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 216.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 229.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 306.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 270.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 270.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 162.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 108.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 270.5 |
Au (mp-81) | <1 1 1> | <1 0 1> | 121.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 153.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 229.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 270.5 |
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 |
---|---|---|---|
MnCuP (mp-20203) | 0.5766 | 0.255 | 3 |
NbCoTe2 (mp-571471) | 0.4935 | 0.000 | 3 |
HfNbP (mp-22637) | 0.5266 | 0.000 | 3 |
ZrNbP (mp-4500) | 0.5131 | 0.000 | 3 |
Fe2NiP (mp-571370) | 0.5297 | 0.000 | 3 |
Ta3Ge (mp-639805) | 0.4107 | 0.000 | 2 |
Nb3P (mp-505528) | 0.4322 | 0.000 | 2 |
V3P (mp-18350) | 0.3906 | 0.000 | 2 |
Nb3As (mp-504425) | 0.4084 | 0.000 | 2 |
Zr3Te (mp-1793) | 0.3168 | 0.000 | 2 |
Rb (mp-640416) | 0.6388 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ge_d |
Final Energy/Atom-10.3094 eV |
Corrected Energy-164.9506 eV
-164.9506 eV = -164.9506 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)