Final Magnetic Moment0.022 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-0.836 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. |
Density5.42 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 285.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 329.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 95.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 285.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 274.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 164.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 250.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 252.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 315.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 329.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 315.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 274.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 109.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 95.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 285.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 250.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 164.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 95.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 250.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 329.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 274.7 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 228.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 274.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 274.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 252.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 274.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 219.8 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 250.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 329.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 189.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 219.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 285.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 189.0 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 250.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 219.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 274.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 285.5 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 285.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.6580 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.6507 | 0.180 | 3 |
La5Bi3Br (mp-30212) | 0.7410 | 0.000 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.5919 | 0.000 | 3 |
La5Sb3Br (mp-29684) | 0.7425 | 0.000 | 3 |
Er5Ge3 (mp-11854) | 0.0287 | 0.000 | 2 |
Y5Si3 (mp-2538) | 0.0305 | 0.000 | 2 |
Tb5Ge3 (mp-2610) | 0.0017 | 0.000 | 2 |
Ho5Si3 (mp-13236) | 0.0280 | 0.000 | 2 |
Dy5Si3 (mp-2836) | 0.0283 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ge_d |
Final Energy/Atom-6.6084 eV |
Corrected Energy-105.7340 eV
-105.7340 eV = -105.7340 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)