Final Magnetic Moment0.082 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-0.329 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. |
Density2.14 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 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.
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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 1 0> | <1 1 0> | 161.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 198.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 161.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 198.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 161.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 161.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 198.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 114.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 161.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 198.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 229.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 229.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 161.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 198.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 229.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 229.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 161.9 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 198.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 198.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 161.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 198.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 161.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 161.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 161.9 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 198.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 161.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 198.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 20 | 20 | 0 | 0 | 0 |
20 | 43 | 20 | 0 | 0 | 0 |
20 | 20 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.3 | -10.7 | -10.7 | 0 | 0 | 0 |
-10.7 | 33.3 | -10.7 | 0 | 0 | 0 |
-10.7 | -10.7 | 33.3 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Shear Modulus GV21 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy0.96 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li12Mg3Si4 (mp-8331) | 0.2329 | 0.009 | 3 |
Li12Al3Si4 (mp-14378) | 0.2937 | 0.094 | 3 |
NiGePt2 (mp-29752) | 0.7198 | 0.000 | 3 |
Na15Pb4 (mp-21895) | 0.0778 | 0.000 | 2 |
Li15Au4 (mp-567395) | 0.2669 | 0.000 | 2 |
Th4H15 (mp-24202) | 0.2831 | 0.000 | 2 |
Li15Si4 (mp-569849) | 0.0324 | 0.003 | 2 |
Na15Sn4 (mp-30794) | 0.1124 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ge_d |
Final Energy/Atom-2.8078 eV |
Corrected Energy-106.6961 eV
-106.6961 eV = -106.6961 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)