Final Magnetic Moment0.003 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-0.050 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTmMg2 |
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 |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 331.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 202.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 198.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 292.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 331.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 202.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.8 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 212.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 234.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 343.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 202.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 202.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.5 |
Al (mp-134) | <1 1 0> | <1 0 1> | 331.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 234.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 343.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 218.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 331.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 280.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.8 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 198.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.2 |
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 |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1726 | 0.000 | 3 |
Zr2Fe3Ge (mp-21040) | 0.0596 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.0531 | 0.099 | 3 |
PrCdNi4 (mp-1077088) | 0.1764 | 0.000 | 3 |
NdCdNi4 (mp-1077379) | 0.1764 | 0.000 | 3 |
YRe2 (mp-570923) | 0.0327 | 0.000 | 2 |
YMg2 (mp-11499) | 0.0334 | 0.012 | 2 |
MgCo2 (mp-864931) | 0.0076 | 0.026 | 2 |
ScRe2 (mp-11557) | 0.0356 | 0.000 | 2 |
ErMg2 (mp-30607) | 0.0119 | 0.006 | 2 |
Co (mp-1072089) | 0.1803 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Mg_pv |
Final Energy/Atom-2.6059 eV |
Corrected Energy-31.2712 eV
-31.2712 eV = -31.2712 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)