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-0.806 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. |
Density7.14 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 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 318.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 277.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 160.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 160.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 318.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 106.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 246.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 308.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 320.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 154.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 160.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 308.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 210.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 320.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 277.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.1 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 320.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 160.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 160.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 308.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 320.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 30.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 267.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 267.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 220.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 320.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 110.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 227.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 267.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 227.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 53.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 123.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 267.2 |
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 |
---|---|---|---|
ScMnSi (mp-9550) | 0.0583 | 0.087 | 3 |
ScMnGe (mp-1079729) | 0.1091 | 0.132 | 3 |
ThAlIr (mp-1079846) | 0.1079 | 0.000 | 3 |
CeAlCu (mp-1079868) | 0.0479 | 0.000 | 3 |
PrAlPd (mp-1080703) | 0.0468 | 0.000 | 3 |
Ho3Mn3Ga2Si (mp-567416) | 0.4391 | 0.307 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.4163 | 0.072 | 4 |
Y3Al3NiGe2 (mp-10209) | 0.3740 | 0.000 | 4 |
Er3Al3NiGe2 (mp-12388) | 0.3658 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.2078 | 0.087 | 4 |
Fe2P (mp-778) | 0.4647 | 0.000 | 2 |
Pu2Co (mp-20026) | 0.4880 | 0.060 | 2 |
BaI2 (mp-568536) | 0.4751 | 0.006 | 2 |
BaCl2 (mp-567680) | 0.4637 | 0.030 | 2 |
Co2As (mp-1079254) | 0.5397 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Al Pd |
Final Energy/Atom-5.3690 eV |
Corrected Energy-48.3206 eV
Uncorrected energy = -48.3206 eV
Corrected energy = -48.3206 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)