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 / Atom0.024 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density1.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 1 1> | <1 0 0> | -0.264 | 134.6 |
C (mp-48) | <1 1 0> | <1 0 0> | -0.145 | 134.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | -0.115 | 115.4 |
C (mp-48) | <0 0 1> | <1 0 0> | -0.101 | 96.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | -0.077 | 115.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.050 | 192.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | -0.040 | 134.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | -0.011 | 134.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | -0.002 | 288.5 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | -0.002 | 190.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | -0.001 | 81.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.000 | 173.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.001 | 108.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.001 | 19.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.001 | 299.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 27.2 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.002 | 33.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.002 | 38.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.002 | 173.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.003 | 54.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.003 | 54.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.003 | 244.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.004 | 288.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.004 | 33.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.005 | 250.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.005 | 38.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.005 | 38.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.005 | 33.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.007 | 190.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.007 | 54.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.007 | 54.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.007 | 38.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.008 | 199.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.009 | 153.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.009 | 299.2 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 0> | 0.010 | 153.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.010 | 54.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.011 | 38.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.011 | 153.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.013 | 190.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.015 | 272.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.015 | 54.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.017 | 96.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.019 | 244.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.021 | 153.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.021 | 190.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.021 | 217.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.022 | 190.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.022 | 190.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.024 | 250.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 20 | 20 | 0 | 0 | 0 |
20 | 6 | 20 | 0 | 0 | 0 |
20 | 20 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-42.2 | 32.1 | 32.1 | 0 | 0 | 0 |
32.1 | -42.2 | 32.1 | 0 | 0 | 0 |
32.1 | 32.1 | -42.2 | 0 | 0 | 0 |
0 | 0 | 0 | 76.2 | 0 | 0 |
0 | 0 | 0 | 0 | 76.2 | 0 |
0 | 0 | 0 | 0 | 0 | 76.2 |
Shear Modulus GV5 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR-73 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH-34 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy-5.36 |
Poisson's Ratio4.92 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.5318 | 0.248 | 3 |
MnIn2W (mp-632623) | 0.5029 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.4733 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.5350 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.5308 | 0.474 | 3 |
VFeCoGe (mp-1063914) | 0.5845 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.5845 | 0.134 | 4 |
TiFeCoSi (mp-998971) | 0.5845 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.5845 | 0.028 | 4 |
MnFeCoGe (mp-1018024) | 0.5845 | 0.007 | 4 |
CeCd (mp-11291) | 0.0868 | 0.073 | 2 |
MnNi (mp-1797) | 0.2109 | 0.037 | 2 |
GdIn (mp-19819) | 0.2087 | 0.000 | 2 |
LaMg3 (mp-1094174) | 0.1160 | 0.001 | 2 |
CaMg (mp-1094998) | 0.1556 | 0.001 | 2 |
Cu (mp-1010136) | 0.1096 | 0.036 | 1 |
Mg (mp-1056351) | 0.1695 | 0.029 | 1 |
Sc (mp-10641) | 0.2033 | 0.102 | 1 |
Ca (mp-166) | 0.1264 | 0.021 | 1 |
Ba (mp-1096840) | 0.1032 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv |
Final Energy/Atom-1.9821 eV |
Corrected Energy-1.9821 eV
-1.9821 eV = -1.9821 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)