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-0.503 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. |
Density5.26 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 330.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 299.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 231.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 166.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 266.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 223.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 288.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 299.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 330.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 166.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 299.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 266.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 299.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 223.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 47.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 299.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 266.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 99.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 330.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 115.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 223.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 298.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 236.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 266.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 173.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 231.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 266.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 173.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 173.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 115.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 133.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 288.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 141.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 199.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 166.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 233.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 288.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 330.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 333.1 |
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 |
---|---|---|---|
CaCdPb (mp-623089) | 0.1360 | 0.000 | 3 |
CaCdSn (mp-568695) | 0.0845 | 0.000 | 3 |
ErCdGa (mp-1078684) | 0.1467 | 0.000 | 3 |
YbCdGe (mp-1078690) | 0.0801 | 0.000 | 3 |
ScPIr (mp-1080665) | 0.1081 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.1098 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4541 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.4661 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4534 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4555 | 0.087 | 4 |
Fe2P (mp-778) | 0.2728 | 0.000 | 2 |
BaCl2 (mp-567680) | 0.4067 | 0.030 | 2 |
Co2P (mp-13446) | 0.4140 | 0.022 | 2 |
TiO2 (mp-1079207) | 0.4286 | 0.326 | 2 |
Co2As (mp-1079254) | 0.3686 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cd Ge_d |
Final Energy/Atom-3.0110 eV |
Corrected Energy-27.0994 eV
Uncorrected energy = -27.0994 eV
Corrected energy = -27.0994 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)