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-1.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density8.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmTe |
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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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) | <1 0 1> | <0 0 1> | 233.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 160.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 306.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 128.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 140.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 248.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 218.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 102.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 256.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 335.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 171.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 288.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 160.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 320.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 246.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 316.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 140.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 281.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 116.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 70.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 140.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 145.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 248.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 116.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 70.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 364.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 281.4 |
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 |
---|---|---|---|
Mn2SbTe (mp-675433) | 0.1629 | 0.266 | 3 |
MnMoN2 (mp-9374) | 0.3136 | 0.086 | 3 |
LiTiS2 (mp-9615) | 0.2570 | 0.000 | 3 |
LiZrSe2 (mp-1001615) | 0.2565 | 0.000 | 3 |
LiRuO2 (mp-28254) | 0.2317 | 0.088 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.6245 | 1.300 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.6239 | 0.000 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.6282 | 0.073 | 4 |
Li4MnCrO6 (mp-770246) | 0.6335 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.6233 | 0.031 | 4 |
TiS (mp-545) | 0.0771 | 0.271 | 2 |
OsC (mp-999308) | 0.0465 | 0.927 | 2 |
NbN (mp-2701) | 0.0608 | 0.040 | 2 |
PtPb (mp-21380) | 0.0734 | 0.272 | 2 |
CrH (mp-1067398) | 0.0197 | 0.366 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6553 | 0.139 | 5 |
Na (mp-999501) | 0.0531 | 0.114 | 1 |
Xe (mp-979286) | 0.6300 | 0.006 | 1 |
Sb (mp-632286) | 0.6818 | 0.059 | 1 |
N2 (mp-1061298) | 0.6731 | 0.000 | 1 |
Te (mp-570459) | 0.6647 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Te |
Final Energy/Atom-4.9576 eV |
Corrected Energy-19.8305 eV
-19.8305 eV = -19.8305 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)