Final Magnetic Moment0.911 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.451 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. |
Density10.22 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 67.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 329.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 293.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 205.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 246.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 180.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 234.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 157.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 164.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 299.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 299.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 281.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 142.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 328.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 213.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 213.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 288.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 202.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 299.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 224.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 299.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 293.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 90.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 90.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 281.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.5 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 285.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 90.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 22.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdAgPb (mp-20880) | 0.0869 | 0.000 | 3 |
CaSnHg (mp-1019104) | 0.0765 | 0.000 | 3 |
EuSnHg (mp-1018701) | 0.0723 | 0.000 | 3 |
YbSnHg (mp-1077226) | 0.0980 | 0.000 | 3 |
CaZnPb (mp-1096880) | 0.0939 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.6661 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.6597 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.6642 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6649 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.6879 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.2054 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.1582 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.1877 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.1549 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.2192 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Hg Pb_d |
Final Energy/Atom-5.2213 eV |
Corrected Energy-31.3278 eV
Uncorrected energy = -31.3278 eV
Corrected energy = -31.3278 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)