Final Magnetic Moment0.059 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-0.706 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. |
Density11.55 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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 252.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 252.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 252.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 252.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 285.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 217.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 288.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 252.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 190.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 285.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 215.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 144.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 285.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 96.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 285.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 107.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 107.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 217.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 107.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 151.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 215.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 252.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 252.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 151.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 252.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 201.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 215.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 50.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 151.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 151.4 |
C (mp-66) | <1 1 0> | <0 1 1> | 107.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 252.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 302.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 252.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 252.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 302.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 107.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 108.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 302.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 190.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 252.4 |
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) | 0.2673 | 0.000 | 3 |
U2Nb3Ge4 (mp-21813) | 0.3238 | 0.000 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.3209 | 0.082 | 3 |
Hf4NbGe4 (mp-571038) | 0.1858 | 0.021 | 3 |
Hf3(NbGe2)2 (mp-21659) | 0.2938 | 0.047 | 3 |
SrCa2In2Ge (mp-619206) | 0.7238 | 0.106 | 4 |
Nb5Ge4 (mp-21681) | 0.3286 | 0.091 | 2 |
Ti5Si4 (mp-505527) | 0.3269 | 0.000 | 2 |
Nd5Sn4 (mp-569347) | 0.2732 | 0.000 | 2 |
Y5Pt4 (mp-12175) | 0.2892 | 0.005 | 2 |
Zr5Si4 (mp-1304) | 0.3713 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ge_d |
Final Energy/Atom-8.2901 eV |
Corrected Energy-298.4426 eV
-298.4426 eV = -298.4426 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)