Final Magnetic Moment0.026 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-0.218 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. |
Density8.06 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 303.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 227.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 227.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 278.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 75.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 227.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 278.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 303.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 151.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 322.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 151.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 214.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 268.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 268.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 214.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 227.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 278.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 268.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 227.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 278.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 227.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 214.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 151.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 268.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 53.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 151.8 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 303.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 268.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 268.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 227.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 151.8 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 303.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 268.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 268.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 227.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 322.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.7 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 185.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 278.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 214.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 227.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
90 | 58 | 58 | 0 | 0 | 0 |
58 | 90 | 58 | 0 | 0 | 0 |
58 | 58 | 90 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.1 | -8.6 | -8.6 | 0 | 0 | 0 |
-8.6 | 22.1 | -8.6 | 0 | 0 | 0 |
-8.6 | -8.6 | 22.1 | 0 | 0 | 0 |
0 | 0 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 26.4 | 0 |
0 | 0 | 0 | 0 | 0 | 26.4 |
Shear Modulus GV29 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.91 |
Poisson's Ratio0.33 |
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 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 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: Ce Cd |
Final Energy/Atom-2.3806 eV |
Corrected Energy-9.5225 eV
Uncorrected energy = -9.5225 eV
Corrected energy = -9.5225 eV
|
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)