Final Magnetic Moment0.004 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-0.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density11.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmBi + Bi |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 0 1> | <1 0 1> | 279.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 218.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 262.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 109.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 240.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 174.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 227.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 284.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 284.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 257.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 371.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.6 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 303.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 218.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 327.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 257.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 257.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 196.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 174.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 349.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 218.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 227.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 218.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 87.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 279.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 279.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 303.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 284.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 308.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 279.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 227.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 151.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 109.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 43.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 205.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 218.5 |
Al (mp-134) | <1 1 0> | <1 1 1> | 227.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 227.7 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 223.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmBi3 (mp-972658) | 0.0303 | 0.054 | 2 |
PmBi3 (mp-973767) | 0.0130 | 0.000 | 2 |
ZrGa3 (mp-30685) | 0.0429 | 0.008 | 2 |
PaBi3 (mp-865856) | 0.0390 | 0.000 | 2 |
ZrSn3 (mp-1094312) | 0.0215 | 0.187 | 2 |
Ba (mp-1058581) | 0.7078 | 0.019 | 1 |
Cs (mp-1012110) | 0.6611 | 0.046 | 1 |
Ga (mp-140) | 0.3302 | 0.024 | 1 |
Sb (mp-10631) | 0.6168 | 0.302 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Bi |
Final Energy/Atom-4.3027 eV |
Corrected Energy-17.2106 eV
-17.2106 eV = -17.2106 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)