Final Magnetic Moment1.209 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density16.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 238.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 334.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 248.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 82.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 73.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 286.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 268.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 215.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 320.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 143.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 322.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 143.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 248.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 172.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 369.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 320.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 191.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 268.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 238.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 221.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 165.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 24.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 191.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 165.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 295.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 320.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 221.8 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 215.0 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 143.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 172.5 |
LaF3 (mp-905) | <1 1 1> | <1 0 1> | 107.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 221.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 248.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 123.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 161.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 271.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 191.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 215.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 215.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 320.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2361 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.2416 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1854 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.2218 | 0.099 | 3 |
Ta2V3Si (mp-1095672) | 0.1817 | 0.000 | 3 |
LuOs2 (mp-567590) | 0.0712 | 0.000 | 2 |
LuRu2 (mp-568630) | 0.0506 | 0.000 | 2 |
ZrMn2 (mp-1014) | 0.0559 | 0.017 | 2 |
HfMn2 (mp-11449) | 0.0559 | 0.000 | 2 |
HfTc2 (mp-1095669) | 0.0652 | 0.000 | 2 |
Co (mp-1072089) | 0.2416 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Os_pv |
Final Energy/Atom-12.4285 eV |
Corrected Energy-149.1423 eV
-149.1423 eV = -149.1423 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)