Final Magnetic Moment14.136 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-0.063 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. |
Density10.09 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 |
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> | 295.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 126.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 253.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 113.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 363.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 363.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 363.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 204.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 250.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 204.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 227.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 126.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 272.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 340.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 295.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 159.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 272.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 22.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 363.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 90.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 295.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 257.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 340.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 318.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 295.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 204.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 90.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 181.8 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 257.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.7 |
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 |
---|---|---|---|
Ce2Zn2Cu5 (mp-640899) | 0.3568 | 0.023 | 3 |
Ce2Zn2Ni5 (mp-17587) | 0.6303 | 0.004 | 3 |
LaMg2Cu9 (mp-510643) | 0.6874 | 0.000 | 3 |
Y3AlNi8 (mp-13096) | 0.7081 | 0.209 | 3 |
PrMg2Cu9 (mp-13220) | 0.7057 | 0.000 | 3 |
Gd2Ni7 (mp-669713) | 0.1138 | 0.000 | 2 |
Er2Co7 (mp-569509) | 0.0670 | 0.001 | 2 |
Sm2Co7 (mp-540547) | 0.1159 | 0.000 | 2 |
Y2Ni7 (mp-574339) | 0.1174 | 0.000 | 2 |
Dy2Ni7 (mp-865205) | 0.1093 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Fe_pv |
Final Energy/Atom-8.2980 eV |
Corrected Energy-298.7279 eV
-298.7279 eV = -298.7279 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)