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 / Atom0.067 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa + C |
Band Gap2.864 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.002 | 274.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.003 | 234.2 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.004 | 34.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.007 | 173.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.007 | 34.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.010 | 184.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.010 | 271.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.010 | 274.8 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.012 | 57.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.013 | 138.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 0.015 | 229.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.018 | 286.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.020 | 309.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.020 | 173.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.021 | 274.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.026 | 184.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.027 | 218.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.030 | 260.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.032 | 78.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.032 | 182.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 1> | 0.032 | 155.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.036 | 280.6 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.037 | 184.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.038 | 260.2 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.039 | 253.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.041 | 274.8 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.043 | 218.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 0.046 | 229.7 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.048 | 92.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.049 | 249.4 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 0.049 | 173.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.050 | 143.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.052 | 201.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.052 | 253.1 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.054 | 309.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.054 | 138.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.057 | 92.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.058 | 218.3 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 0.060 | 173.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.061 | 276.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.064 | 137.4 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 0.064 | 124.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.064 | 68.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.068 | 173.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.069 | 184.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.070 | 277.9 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.071 | 137.4 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.071 | 68.7 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.072 | 92.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.072 | 173.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 24 | 48 | 0 | 0 | 0 |
24 | 113 | 17 | 0 | 0 | 0 |
48 | 17 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -1.3 | -3.9 | 0 | -0.0 | 0 |
-1.3 | 9.3 | -0.9 | 0 | -0.0 | 0 |
-3.9 | -0.9 | 11.6 | 0 | 0.0 | 0 |
0 | 0 | 0 | 40.1 | 0 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 91.8 | 0 |
0 | 0 | 0 | 0 | 0 | 68.3 |
Shear Modulus GV28 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy1.93 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.2873 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.3345 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.3171 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.4057 | 0.000 | 3 |
Co(HO)2 (mp-25489) | 0.4305 | 0.037 | 3 |
Na2Hf(HO)6 (mp-643896) | 0.5798 | 0.018 | 4 |
CdHClO (mp-644222) | 0.6931 | 0.000 | 4 |
KO2 (mp-998916) | 0.1670 | 0.046 | 2 |
CsO2 (mp-684583) | 0.3292 | 0.044 | 2 |
NaO2 (mp-614) | 0.2383 | 0.021 | 2 |
ThC2 (mp-10720) | 0.1954 | 0.389 | 2 |
NaO2 (mp-1901) | 0.1920 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv C |
Final Energy/Atom-6.7525 eV |
Corrected Energy-40.5148 eV
-40.5148 eV = -40.5148 eV (uncorrected energy)
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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)