Final Magnetic Moment0.022 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-0.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density9.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm3Ga2 + 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 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%)
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> | 347.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 312.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 244.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 348.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 139.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 260.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 193.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 215.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 120.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 302.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 174.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 313.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 348.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 348.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 270.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 193.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 181.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 215.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 193.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 193.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.6 |
BN (mp-984) | <1 0 0> | <1 1 1> | 286.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 313.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 270.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 302.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 181.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 215.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 139.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 260.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 244.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 270.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 302.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 302.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 215.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 181.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 174.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 244.1 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3965 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2402 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3956 | 0.193 | 4 |
Sm3Hg (mp-980429) | 0.0428 | 0.001 | 2 |
Tm3Si (mp-979933) | 0.0602 | 0.232 | 2 |
Sm3Cd (mp-979339) | 0.0170 | 0.068 | 2 |
Ca3Zn (mp-1039292) | 0.0523 | 0.127 | 2 |
Sm3In (mp-1005752) | 0.0459 | 0.010 | 2 |
K (mp-972981) | 0.2482 | 0.008 | 1 |
Y (mp-1059189) | 0.2510 | 0.003 | 1 |
Eu (mp-1057315) | 0.2704 | 0.000 | 1 |
Er (mp-99) | 0.2713 | 0.010 | 1 |
Pr (mp-1009594) | 0.2623 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Ga_d |
Final Energy/Atom-4.3526 eV |
Corrected Energy-34.8206 eV
Uncorrected energy = -34.8206 eV
Corrected energy = -34.8206 eV
|
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)