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-0.150 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiAg2Ge + LiGe |
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 MauguinPn3m [224] |
HallP 4n 2 3 1n |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 293.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 290.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 175.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 175.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 215.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 124.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 117.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 290.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 207.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 287.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 175.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 331.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 331.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 207.3 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 117.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 293.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 290.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 71.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 287.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 234.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 41.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 234.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 165.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 234.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 215.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 41.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 293.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 58.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 165.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 331.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 331.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 175.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 234.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 331.7 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 175.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 215.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 331.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 207.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 331.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 331.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 175.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 175.9 |
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 |
---|---|---|---|
YbEuIn2 (mp-977365) | 0.0212 | 1.390 | 3 |
GdCdHg2 (mp-865745) | 0.0175 | 0.000 | 3 |
PuCdAu2 (mp-862859) | 0.0050 | 0.377 | 3 |
NaEu2Sn (mp-866536) | 0.0191 | 0.156 | 3 |
UAl2Cu (mp-19872) | 0.0000 | 0.474 | 3 |
VFeCoGe (mp-1063914) | 0.0544 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0544 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0544 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0544 | 0.029 | 4 |
MnFeCoGe (mp-1018024) | 0.0544 | 0.007 | 4 |
PdO (mp-603251) | 0.0109 | 0.819 | 2 |
AgHg (mp-758433) | 0.0109 | 0.085 | 2 |
NpAu3 (mp-864613) | 0.0109 | 0.000 | 2 |
VRu (mp-991544) | 0.0109 | 0.000 | 2 |
CaW (mp-1067260) | 0.0038 | 0.948 | 2 |
Cu (mp-998890) | 0.0544 | 0.037 | 1 |
Kr (mp-974400) | 0.0544 | 0.002 | 1 |
H2 (mp-632250) | 0.0544 | 0.000 | 1 |
Ge (mp-998883) | 0.0544 | 0.339 | 1 |
S (mp-1063988) | 0.0350 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ag Ge_d |
Final Energy/Atom-3.3077 eV |
Corrected Energy-52.9238 eV
-52.9238 eV = -52.9238 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)