Final Magnetic Moment0.154 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 / Atom0.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.229 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr + 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 224.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 317.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 280.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 317.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 317.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 275.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 211.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 183.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 317.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 264.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 158.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 231.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 308.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 168.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 264.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 264.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 275.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 275.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 168.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 264.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 168.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 215.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 168.3 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 275.1 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 275.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 158.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 231.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 264.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 264.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 105.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 224.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 211.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 183.4 |
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 |
---|---|---|---|
Mg6NiSb (mp-1099292) | 0.0664 | 0.164 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2477 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1062 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3105 | 0.193 | 4 |
Y3Sn (mp-982243) | 0.0418 | 0.107 | 2 |
Al3Fe (mp-984873) | 0.0338 | 0.081 | 2 |
Rb3Ca (mp-974635) | 0.0307 | 0.187 | 2 |
K3Y (mp-976373) | 0.0481 | 0.563 | 2 |
Nd3Zr (mp-976751) | 0.0456 | 0.145 | 2 |
Pr (mp-1059256) | 0.1585 | 0.029 | 1 |
Y (mp-1059189) | 0.1544 | 0.004 | 1 |
Ru (mp-33) | 0.1683 | 0.000 | 1 |
Sc (mp-67) | 0.1664 | 0.000 | 1 |
Ca (mp-1064227) | 0.1532 | 0.007 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Tm_3 |
Final Energy/Atom-2.1570 eV |
Corrected Energy-17.2558 eV
-17.2558 eV = -17.2558 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)