Final Magnetic Moment7.697 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.435 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. |
Density10.24 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 74.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 286.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 286.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 286.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 187.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 114.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 171.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 296.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 114.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 171.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 171.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 99.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 187.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 229.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 286.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 286.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 286.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 286.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 286.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 280.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 286.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 222.1 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 286.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 247.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 296.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 229.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 296.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 247.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 171.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 187.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 74.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 74.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 286.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 286.4 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 247.6 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 247.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 286.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 286.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf5ZnSb3 (mp-9952) | 0.0901 | 0.000 | 3 |
Zr5AlSn3 (mp-510321) | 0.1165 | 0.000 | 3 |
U3NbSb5 (mp-570831) | 0.1047 | 0.000 | 3 |
HfU3Sb5 (mp-12890) | 0.0421 | 0.000 | 3 |
ScU3Sb5 (mp-13243) | 0.1062 | 0.000 | 3 |
Gd3Ti2MnSi3 (mp-569019) | 0.2744 | 0.407 | 4 |
Zr5Sn4 (mp-543001) | 0.1695 | 0.000 | 2 |
Nb5Ga4 (mp-18032) | 0.1733 | 0.008 | 2 |
Zr5Sb4 (mp-570196) | 0.1968 | 0.020 | 2 |
Hf5Sn4 (mp-510691) | 0.2055 | 0.000 | 2 |
Th5Sn4 (mp-30874) | 0.1601 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv U Sb |
Final Energy/Atom-7.4425 eV |
Corrected Energy-133.9653 eV
-133.9653 eV = -133.9653 eV (uncorrected energy)
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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)