Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.754 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. |
Density11.10 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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> | <1 0 1> | 305.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 217.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 305.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 125.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 301.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 301.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 326.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 305.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 282.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 282.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 156.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 271.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 271.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 226.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 305.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 125.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 156.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 219.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 282.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 305.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 301.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 326.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 163.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 94.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 226.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 226.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 305.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 163.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 219.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 282.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 125.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 52.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 282.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 326.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.3 |
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 |
---|---|---|---|
Lu3Mn3Ga2Si (mp-568631) | 0.6562 | 0.069 | 4 |
Ho3Mn3Ga2Si (mp-567416) | 0.6770 | 0.112 | 4 |
Er3Mn3Ga2Si (mp-570867) | 0.6756 | 0.102 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.6789 | 0.000 | 4 |
Mg3Al8FeSi6 (mp-571315) | 0.6086 | 0.141 | 4 |
Mn2P (mp-1849) | 0.2918 | 0.000 | 2 |
USe2 (mp-8591) | 0.1267 | 0.003 | 2 |
Ti2P (mp-30218) | 0.2060 | 0.000 | 2 |
CeSe2 (mp-1021484) | 0.3758 | 0.003 | 2 |
US2 (mp-2849) | 0.2764 | 0.000 | 2 |
HoInAu (mp-3630) | 0.0324 | 0.000 | 3 |
YInAu (mp-621176) | 0.0535 | 0.000 | 3 |
ErInAu (mp-30375) | 0.0432 | 0.000 | 3 |
TmInRh (mp-21232) | 0.0271 | 0.000 | 3 |
ErInRh (mp-3141) | 0.0680 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points35 |
U Values-- |
PseudopotentialsVASP PAW: In_d Tb_3 Au |
Final Energy/Atom-4.2951 eV |
Corrected Energy-38.6559 eV
-38.6559 eV = -38.6559 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)