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-0.678 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density9.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaBiAu |
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*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 143.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 38.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 218.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 66.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 245.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 184.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 269.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 192.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 218.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 218.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 279.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 133.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 192.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 133.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 266.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 305.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 279.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 133.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 192.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 133.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 192.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 269.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 200.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 192.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 192.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 346.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 231.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 305.3 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 143.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 192.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 61.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 87.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 20.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 266.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 266.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 327.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 346.6 |
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 |
---|---|---|---|
YCuPb (mp-20865) | 0.1265 | 0.000 | 3 |
YbAgBi (mp-1071555) | 0.1267 | 0.000 | 3 |
SmSnAu (mp-4304) | 0.1018 | 0.019 | 3 |
GdSbPd (mp-21061) | 0.0760 | 0.000 | 3 |
YbCuBi (mp-22953) | 0.1020 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.7358 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.7066 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.7136 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.7360 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.7312 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.4020 | 0.000 | 2 |
EuTl2 (mp-30630) | 0.3933 | 0.000 | 2 |
MgGa2 (mp-30651) | 0.3719 | 0.005 | 2 |
CaIn2 (mp-21068) | 0.3836 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.3820 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi Au |
Final Energy/Atom-3.7344 eV |
Corrected Energy-22.4063 eV
-22.4063 eV = -22.4063 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)