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 OrderingNM |
Formation Energy / Atom-0.386 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. |
Density6.53 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 |
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> | <1 0 0> | 282.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 122.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 282.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 141.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 242.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 121.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 352.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 181.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 302.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 196.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 305.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 235.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 317.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 282.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 242.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.0 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 235.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 247.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 196.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 352.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 181.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 176.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 181.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 196.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 282.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 183.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 344.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 344.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 302.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 247.0 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 235.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 60.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 247.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 344.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 181.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 196.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 242.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 242.0 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 242.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 141.1 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 242.0 |
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 |
---|---|---|---|
SmMgIn (mp-21456) | 0.0594 | 0.000 | 3 |
YMgIn (mp-21503) | 0.0133 | 0.000 | 3 |
HoMgIn (mp-20538) | 0.0265 | 0.000 | 3 |
YMgAl (mp-13090) | 0.0464 | 0.000 | 3 |
TmMgIn (mp-20979) | 0.0528 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.3725 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4684 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.4295 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4717 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.5575 | 0.087 | 4 |
Fe2P (mp-778) | 0.5633 | 0.000 | 2 |
Pu2Co (mp-20026) | 0.5938 | 0.060 | 2 |
CoSn3 (mp-985707) | 0.6267 | 0.000 | 2 |
Cs2Se (mp-1011709) | 0.6463 | 0.020 | 2 |
CeSe2 (mp-1080312) | 0.6053 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Mg_pv In_d |
Final Energy/Atom-3.3716 eV |
Corrected Energy-30.3440 eV
Uncorrected energy = -30.3440 eV
Corrected energy = -30.3440 eV
|
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)