Final Magnetic Moment0.001 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-0.313 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. |
Density8.58 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 300.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 295.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 125.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 219.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 128.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 214.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 125.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 257.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 292.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 171.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 214.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 343.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 219.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 171.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 292.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 251.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 146.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 251.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 251.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 177.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 300.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 128.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 62.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 295.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 257.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 251.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 102.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 214.4 |
BN (mp-984) | <1 0 0> | <1 1 1> | 117.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 282.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 128.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 292.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 343.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 214.4 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 251.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 295.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 171.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 62.9 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 219.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 282.1 |
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 |
---|---|---|---|
Hf3(MnGa3)2 (mp-637052) | 0.6407 | 0.036 | 3 |
Li8Zn2Ge3 (mp-569373) | 0.4917 | 0.000 | 3 |
Li2BiAu (mp-1078700) | 0.6281 | 0.040 | 3 |
Hf3Ni7 (mp-27166) | 0.6234 | 0.032 | 2 |
ScCd7 (mp-31502) | 0.6304 | 0.000 | 2 |
Al13Os4 (mp-567929) | 0.5704 | 0.000 | 2 |
MgSi2 (mp-1073669) | 0.6117 | 0.302 | 2 |
Mg4Si3 (mp-1074549) | 0.6258 | 0.217 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d |
Final Energy/Atom-5.6572 eV |
Corrected Energy-90.5157 eV
-90.5157 eV = -90.5157 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)