Final Magnetic Moment0.016 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-0.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density7.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbGe2 + Nb5Ge3 + ZrGe |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 336.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 240.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 283.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 265.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 240.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 186.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 288.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 209.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 141.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 144.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 209.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 104.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 240.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 106.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 265.3 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 279.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 240.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 240.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 209.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 209.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 141.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 288.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 209.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 240.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 209.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 144.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 265.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 336.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 240.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 240.1 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 106.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 240.1 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 186.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 240.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 265.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 336.1 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 104.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 189.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 212.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 144.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 240.1 |
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 |
---|---|---|---|
Hf2Nb3Ge4 (mp-672696) | 0.3249 | 0.000 | 3 |
Hf4NbGe4 (mp-571038) | 0.2882 | 0.021 | 3 |
HfVP (mp-1095442) | 0.4333 | 0.000 | 3 |
HfGeMo (mp-1095449) | 0.4391 | 0.000 | 3 |
Hf3(NbGe2)2 (mp-21659) | 0.4122 | 0.047 | 3 |
LiYb2InGe2 (mp-977355) | 0.7450 | 0.000 | 4 |
SrCa2In2Ge (mp-619206) | 0.6064 | 0.106 | 4 |
Sr2LiInGe2 (mp-571617) | 0.7400 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.7444 | 0.000 | 4 |
Hf5Ge4 (mp-737) | 0.3209 | 0.000 | 2 |
Nb5Ge4 (mp-21681) | 0.1905 | 0.091 | 2 |
Ce5Sn4 (mp-21693) | 0.3993 | 0.000 | 2 |
Ti5Si4 (mp-505527) | 0.4321 | 0.000 | 2 |
V2P (mp-20541) | 0.4219 | 0.000 | 2 |
Rb (mp-640416) | 0.6248 | 0.057 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Nb_pv Ge_d |
Final Energy/Atom-7.8545 eV |
Corrected Energy-282.7625 eV
-282.7625 eV = -282.7625 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)