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-0.353 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. |
Density4.67 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.003 | 117.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.003 | 165.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.004 | 234.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.010 | 165.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.017 | 165.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.018 | 165.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.019 | 165.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.020 | 117.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.024 | 165.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.024 | 165.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.025 | 165.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.031 | 234.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.034 | 165.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.037 | 234.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.054 | 165.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.066 | 165.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.067 | 117.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.071 | 117.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.071 | 165.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.075 | 165.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.075 | 165.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.083 | 165.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.083 | 234.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.094 | 117.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.105 | 234.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.130 | 234.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.146 | 117.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.148 | 234.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.154 | 165.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.155 | 165.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.318 | 117.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 22 | 22 | 0 | 0 | 0 |
22 | 41 | 22 | 0 | 0 | 0 |
22 | 22 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
39.9 | -14.1 | -14.1 | 0 | 0 | 0 |
-14.1 | 39.9 | -14.1 | 0 | 0 | 0 |
-14.1 | -14.1 | 39.9 | 0 | 0 | 0 |
0 | 0 | 0 | 62.2 | 0 | 0 |
0 | 0 | 0 | 0 | 62.2 | 0 |
0 | 0 | 0 | 0 | 0 | 62.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li12Mg3Si4 (mp-8331) | 0.2756 | 0.009 | 3 |
Li12Al3Si4 (mp-14378) | 0.1370 | 0.094 | 3 |
Sc5(In2Rh)2 (mp-18645) | 0.7433 | 0.000 | 3 |
Li15Ge4 (mp-1777) | 0.2669 | 0.000 | 2 |
Cu15Si4 (mp-14266) | 0.1708 | 0.000 | 2 |
Na15Pb4 (mp-21895) | 0.2658 | 0.000 | 2 |
Th4H15 (mp-24202) | 0.3086 | 0.000 | 2 |
Li15Si4 (mp-569849) | 0.2728 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Au |
Final Energy/Atom-2.5488 eV |
Corrected Energy-96.8559 eV
-96.8559 eV = -96.8559 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)