Final Magnetic Moment0.017 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-0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density6.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgIn + In |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 220.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 244.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 166.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 342.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 275.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 185.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 273.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 362.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 68.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 244.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 330.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 95.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 275.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 273.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 165.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 48.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 286.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 195.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 303.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 48.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 95.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 165.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 191.1 |
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) | 0.2709 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1509 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3424 | 0.193 | 4 |
MgCd (mp-1039443) | 0.0886 | 0.107 | 2 |
Y2Mg (mp-1094423) | 0.0803 | 0.133 | 2 |
Li5Mg (mp-1094590) | 0.0839 | 0.018 | 2 |
Mg2Ga (mp-1094610) | 0.0621 | 0.082 | 2 |
LiMg3 (mp-1094665) | 0.0985 | 0.030 | 2 |
Pr (mp-1059256) | 0.1505 | 0.029 | 1 |
Y (mp-1059189) | 0.1564 | 0.003 | 1 |
Tb (mp-18) | 0.1510 | 0.019 | 1 |
Sc (mp-67) | 0.1489 | 0.000 | 1 |
Lu (mp-145) | 0.1545 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv In_d |
Final Energy/Atom-2.5602 eV |
Corrected Energy-15.3614 eV
-15.3614 eV = -15.3614 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)