Final Magnetic Moment0.035 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-1.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmI3 + Tm |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 228.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 288.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 217.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 264.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 285.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 144.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 165.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 173.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 217.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 288.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 264.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 264.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 180.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 288.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 297.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 144.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 72.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 144.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 144.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 159.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 246.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 33.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 144.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 176.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 72.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 275.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 188.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 202.8 |
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 |
---|---|---|---|
NbIrS4 (mp-33670) | 0.3761 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.2515 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.2502 | 0.012 | 3 |
TiNbS4 (mp-34289) | 0.2669 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.3865 | 0.022 | 3 |
NaLa6OsI12 (mp-569905) | 0.6480 | 0.000 | 4 |
Te6Mo3WS2 (mp-1030340) | 0.6948 | 0.063 | 4 |
Te6Mo3WS2 (mp-1030333) | 0.6930 | 0.095 | 4 |
Te3MoWS (mp-1029952) | 0.6937 | 0.103 | 4 |
Te6MoW3S2 (mp-1028767) | 0.6917 | 0.108 | 4 |
VS2 (mp-849054) | 0.1314 | 0.001 | 2 |
VTe2 (mp-1008626) | 0.1303 | 0.018 | 2 |
VSe2 (mp-684962) | 0.1305 | 0.000 | 2 |
TaSe2 (mp-11324) | 0.0721 | 0.026 | 2 |
NbS2 (mp-1802) | 0.1085 | 0.039 | 2 |
Te4Mo3W(SeS)2 (mp-1030470) | 0.7159 | 0.117 | 5 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.7158 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.7139 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1028651) | 0.7162 | 0.126 | 5 |
Te2MoWSeS (mp-1028471) | 0.7163 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 I |
Final Energy/Atom-3.6549 eV |
Corrected Energy-10.9646 eV
-10.9646 eV = -10.9646 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)