Final Magnetic Moment0.001 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-0.319 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. |
Density8.21 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | 196.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 215.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 233.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 196.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 89.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 215.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 233.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 326.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 339.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 172.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 279.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 267.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 249.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 321.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 303.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 215.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 279.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 339.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 339.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 71.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 215.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 86.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 89.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 214.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 142.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 160.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 196.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 139.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 196.3 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 267.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 201.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 160.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 71.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 86.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 374.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 285.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 339.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 215.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 339.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 93.2 |
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 |
---|---|---|---|
Sc6Te2Rh (mp-31072) | 0.4899 | 0.000 | 3 |
Er6Te2Ru (mp-754673) | 0.4751 | 0.000 | 3 |
Sc6NiTe2 (mp-10446) | 0.4764 | 0.000 | 3 |
Dy6FeTe2 (mp-10516) | 0.4969 | 0.000 | 3 |
Zr6CuBi2 (mp-1078729) | 0.4949 | 0.000 | 3 |
Mg2Si3 (mp-1073208) | 0.5559 | 0.242 | 2 |
MgSi (mp-1073722) | 0.5911 | 0.158 | 2 |
MgSi (mp-1073754) | 0.5555 | 0.158 | 2 |
Mg4Si3 (mp-1074320) | 0.4902 | 0.224 | 2 |
Mg2Si (mp-1074700) | 0.5862 | 0.162 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d B |
Final Energy/Atom-6.1291 eV |
Corrected Energy-159.3563 eV
-159.3563 eV = -159.3563 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)