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-2.052 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCO3 + CO2 + C |
Band Gap3.460 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 200.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 212.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 229.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 31.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 127.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 82.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 305.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 229.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 229.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 265.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 83.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 194.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 170.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 27.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 257.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 138.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 88.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 282.9 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 222.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 205.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 143.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 265.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 123.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 157.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 229.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 229.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 114.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 118.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 279.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 220.0 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 164.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 344.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 229.5 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 205.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 118.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 114.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 265.7 |
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 |
---|---|---|---|
CuO2F (mp-997044) | 0.5599 | 0.093 | 3 |
Cd(CO2)2 (mp-555064) | 0.2449 | 0.071 | 3 |
Zn(CO2)2 (mp-559437) | 0.2293 | 0.059 | 3 |
Co(NO3)2 (mp-542071) | 0.6305 | 0.000 | 3 |
Pt(NO3)2 (mp-1079006) | 0.6393 | 0.259 | 3 |
LiV(CO3)2 (mp-765385) | 0.5546 | 0.065 | 4 |
PrSc3(BO3)4 (mp-18677) | 0.6000 | 0.000 | 4 |
Co3C2(SeO5)2 (mp-559479) | 0.5704 | 0.076 | 4 |
LaSc3(BO3)4 (mp-554815) | 0.5899 | 0.000 | 4 |
LaSc3(BO3)4 (mp-6217) | 0.6039 | 0.000 | 4 |
Ni2O5 (mp-1094139) | 0.6626 | 0.529 | 2 |
KAlH2CO5 (mp-644285) | 0.6983 | 0.000 | 5 |
K2PtN4(ClO4)2 (mp-669540) | 0.7123 | 0.034 | 5 |
SbCNCl4O (mp-557961) | 0.6750 | 0.043 | 5 |
SiH12C2(NF)6 (mp-697253) | 0.7368 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv C O |
Final Energy/Atom-7.3432 eV |
Corrected Energy-108.4238 eV
-108.4238 eV = -102.8054 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
|
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)