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-0.691 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. |
Density7.81 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 318.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 305.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 276.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 244.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 265.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 276.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 305.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 305.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 318.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 159.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 92.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 305.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 276.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 265.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 265.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 243.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 276.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 243.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 318.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 212.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 276.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.1 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 265.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 265.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 244.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 106.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 318.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 183.4 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 221.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 265.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 212.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 183.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 265.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 305.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.6450 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.6503 | 0.180 | 3 |
La5Bi3Br (mp-30212) | 0.7459 | 0.000 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.5742 | 0.000 | 3 |
La5Sb3Br (mp-29684) | 0.7463 | 0.000 | 3 |
Er5Si3 (mp-31167) | 0.0145 | 0.000 | 2 |
Y5Ge3 (mp-17751) | 0.0280 | 0.000 | 2 |
Y5Si3 (mp-2538) | 0.0215 | 0.000 | 2 |
Tb5Si3 (mp-206) | 0.0220 | 0.000 | 2 |
Dy5Si3 (mp-2836) | 0.0115 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Si |
Final Energy/Atom-5.5896 eV |
Corrected Energy-89.4344 eV
-89.4344 eV = -89.4344 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)