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-1.962 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. |
Density5.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.614 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 MauguinPnma [62] |
Hall-P 2ac 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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 286.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 141.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 290.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 56.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 171.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 286.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 366.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 99.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 225.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 141.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 298.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 84.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 343.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 193.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 214.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 141.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 258.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 343.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 258.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 214.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 338.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 286.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 201.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 161.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 282.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.6 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 300.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 64.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 310.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 214.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 310.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 225.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 201.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 298.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 286.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2FeRhO6 (mvc-14247) | 0.6251 | 0.299 | 4 |
Ca5Sc2(CoO6)2 (mvc-13126) | 0.6186 | 0.027 | 4 |
Ca2CoRhO6 (mvc-13129) | 0.6731 | 0.149 | 4 |
Na3Mn4(TeO6)2 (mp-565229) | 0.6088 | 0.000 | 4 |
FeBiSbS4 (mp-601716) | 0.7495 | 0.170 | 4 |
V3Se4 (mp-22700) | 0.6910 | 0.000 | 2 |
Ni17S18 (mp-28105) | 0.7472 | 0.087 | 2 |
V3S4 (mp-1081) | 0.7206 | 0.020 | 2 |
Ni9S10 (mp-767469) | 0.6575 | 0.089 | 2 |
Ca(AgO2)2 (mvc-5742) | 0.2358 | 0.185 | 3 |
Zn(CuO2)2 (mvc-5787) | 0.2542 | 0.161 | 3 |
Ca(CuO2)2 (mvc-5669) | 0.2661 | 0.179 | 3 |
CaMn2O4 (mvc-12642) | 0.1633 | 0.049 | 3 |
Ca(FeO2)2 (mp-645127) | 0.2586 | 0.018 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co O |
Final Energy/Atom-6.1701 eV |
Corrected Energy-198.9901 eV
-198.9901 eV = -172.7615 eV (uncorrected energy) - 14.9920 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)
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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)