Final Magnetic Moment7.052 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-0.602 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. |
Density8.52 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 242.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 114.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 167.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 228.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 266.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 72.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 114.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 234.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 266.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 301.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 216.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 325.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.1 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 266.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 234.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 114.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 100.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 304.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 231.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 289.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 304.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 126.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 288.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 288.9 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 144.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 72.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 198.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 231.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 72.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 133.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 234.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 266.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 162.5 |
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 |
---|---|---|---|
CeSbPd (mp-1024986) | 0.1095 | 0.000 | 3 |
DyCuSn (mp-22188) | 0.1380 | 0.000 | 3 |
PrSnAu (mp-31412) | 0.1144 | 0.000 | 3 |
SmCuSn (mp-12791) | 0.0942 | 0.000 | 3 |
CeCuPb (mp-1096897) | 0.0829 | 0.000 | 3 |
LiTb(CuP)2 (mp-8220) | 0.6484 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.7063 | 0.000 | 4 |
LiYb(CuP)2 (mp-1024988) | 0.6957 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6453 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.7048 | 0.000 | 4 |
SrIn2 (mp-20074) | 0.3405 | 0.000 | 2 |
BaTl2 (mp-30434) | 0.3503 | 0.000 | 2 |
CaGa2 (mp-11284) | 0.3675 | 0.000 | 2 |
YbGa2 (mp-2178) | 0.3424 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.3837 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Cu_pv Sn_d |
Final Energy/Atom-7.9916 eV |
Corrected Energy-47.9493 eV
Uncorrected energy = -47.9493 eV
Corrected energy = -47.9493 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)