Final Magnetic Moment27.580 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-0.080 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. |
Density8.33 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 284.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 56.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 262.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 278.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 295.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 229.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 325.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 262.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 164.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 185.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 227.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 164.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 185.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 170.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 325.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 232.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 170.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 32.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 46.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 229.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 185.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 229.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 170.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 164.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 65.7 |
C (mp-66) | <1 1 0> | <1 1 1> | 284.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 92.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 278.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 164.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 65.7 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 185.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 325.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 262.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 295.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 295.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 92.8 |
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 |
---|---|---|---|
Li8Al3Si5 (mp-30134) | 0.1068 | 0.208 | 3 |
NaY2In (mp-635327) | 0.1008 | 0.496 | 3 |
MnIn2W (mp-632623) | 0.1092 | 0.704 | 3 |
TaTcPb2 (mp-632176) | 0.0982 | 0.977 | 3 |
GdCdPd2 (mp-866034) | 0.0975 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.1323 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.1323 | 0.236 | 4 |
TiFeCoSi (mp-998971) | 0.1323 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.1323 | 0.028 | 4 |
MnFeCoGe (mp-1018024) | 0.1323 | 0.344 | 4 |
BiF3 (mp-557466) | 0.0924 | 0.268 | 2 |
Fe15Co (mp-18695) | 0.1095 | 0.001 | 2 |
MnFe3 (mp-999542) | 0.0986 | 0.051 | 2 |
Na3Hg (mp-29551) | 0.1081 | 0.031 | 2 |
Fe11Si5 (mp-19800) | 0.0631 | 0.018 | 2 |
Cu (mp-998890) | 0.1323 | 0.037 | 1 |
Kr (mp-974400) | 0.1323 | 0.002 | 1 |
H2 (mp-632250) | 0.1323 | 0.000 | 1 |
Ge (mp-998883) | 0.1323 | 0.340 | 1 |
S (mp-1063988) | 0.1231 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Ge_d |
Final Energy/Atom-7.8273 eV |
Corrected Energy-125.2371 eV
-125.2371 eV = -125.2371 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)