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-0.219 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. |
Density4.08 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.000 | 190.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.001 | 198.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 198.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.001 | 190.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 38.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 152.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.001 | 53.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.001 | 66.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.002 | 38.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.003 | 53.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.003 | 66.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 264.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.004 | 305.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.005 | 66.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.006 | 343.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.007 | 264.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.007 | 53.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.007 | 152.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.008 | 66.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 38.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.008 | 198.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.008 | 198.1 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.009 | 266.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.009 | 161.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.009 | 198.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.010 | 53.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.011 | 161.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.011 | 266.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.011 | 66.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.012 | 266.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.012 | 66.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.013 | 190.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.015 | 323.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.016 | 305.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.018 | 152.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.019 | 66.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.020 | 305.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.023 | 269.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.027 | 305.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.031 | 190.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.032 | 38.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.033 | 305.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.033 | 269.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.034 | 269.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.039 | 53.9 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.039 | 264.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.039 | 152.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.040 | 343.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.041 | 66.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.044 | 38.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
56 | 35 | 35 | 0 | 0 | 0 |
35 | 56 | 35 | 0 | 0 | 0 |
35 | 35 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34.9 | -13.5 | -13.5 | 0 | 0 | 0 |
-13.5 | 34.9 | -13.5 | 0 | 0 | 0 |
-13.5 | -13.5 | 34.9 | 0 | 0 | 0 |
0 | 0 | 0 | 22.6 | 0 | 0 |
0 | 0 | 0 | 0 | 22.6 | 0 |
0 | 0 | 0 | 0 | 0 | 22.6 |
Shear Modulus GV31 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy3.02 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNi2Sn (mp-20440) | 0.0000 | 0.010 | 3 |
CuSnRh2 (mp-30595) | 0.0000 | 0.000 | 3 |
TiCuHg2 (mp-11882) | 0.0000 | 0.253 | 3 |
ZrCdCu2 (mp-11293) | 0.0000 | 0.000 | 3 |
LiAl2Pt (mp-30819) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
SmMg3 (mp-30779) | 0.0000 | 0.065 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.000 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zn |
Final Energy/Atom-1.8030 eV |
Corrected Energy-7.2120 eV
-7.2120 eV = -7.2120 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)