Final Magnetic Moment0.002 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-0.591 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. |
Density7.38 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 331.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 315.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 246.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 315.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 236.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 47.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 109.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 218.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 300.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 208.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 236.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 218.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 208.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 218.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 142.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 246.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 125.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 189.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 167.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 355.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 246.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 246.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 315.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 218.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 218.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 328.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 199.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 299.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 94.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 99.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 300.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 167.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 218.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 167.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 292.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 252.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 199.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 315.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 218.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.5 |
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 |
---|---|---|---|
CeMgPd (mp-19731) | 0.0865 | 0.000 | 3 |
ErAlPd (mp-1078545) | 0.0977 | 0.005 | 3 |
ErAlNi (mp-1078826) | 0.0702 | 0.000 | 3 |
CeZnNi (mp-1079342) | 0.0853 | 0.000 | 3 |
LuAlNi (mp-1079819) | 0.0895 | 0.000 | 3 |
Tb3Mn3Ga2Si (mp-22582) | 0.5178 | 0.346 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.4983 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.4911 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.4969 | 0.322 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.2982 | 0.088 | 4 |
Pu2Co (mp-20026) | 0.3960 | 0.144 | 2 |
Ti2P (mp-30218) | 0.3516 | 0.000 | 2 |
BaI2 (mp-568536) | 0.4130 | 0.006 | 2 |
CeSe2 (mp-1021484) | 0.4364 | 0.019 | 2 |
US2 (mp-2849) | 0.3968 | 0.091 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Al Ni_pv |
Final Energy/Atom-5.3112 eV |
Corrected Energy-47.8004 eV
-47.8004 eV = -47.8004 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)