Final Magnetic Moment14.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 + Ca2Mn3O8 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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> | <1 1 0> | 100.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 233.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 262.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 203.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 31.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 203.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 219.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 282.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 282.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 320.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 116.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 330.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 320.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 132.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 282.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 344.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 219.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 213.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 264.4 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 282.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 349.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 320.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 320.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 116.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 250.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 202.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 262.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 219.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 262.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 299.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 299.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 250.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 219.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 289.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 201.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 156.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 291.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 101.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 201.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 87.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 320.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 188.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 291.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 291.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.3 |
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 |
---|---|---|---|
CaTi4O8 (mvc-12176) | 0.3777 | 0.094 | 3 |
Ca(FeO2)4 (mvc-12189) | 0.2318 | 0.138 | 3 |
CaCr4O8 (mvc-15151) | 0.3232 | 0.109 | 3 |
CaV4O8 (mvc-12238) | 0.4222 | 0.088 | 3 |
CaCr4O8 (mvc-12611) | 0.3039 | 0.109 | 3 |
Li2Co3(SeO3)4 (mp-699738) | 0.7177 | 0.000 | 4 |
Li7Ti12NbO30 (mp-767146) | 0.7067 | 0.025 | 4 |
LiV6O7F5 (mp-777089) | 0.6978 | 0.094 | 4 |
LiV6O7F5 (mp-776528) | 0.7319 | 0.103 | 4 |
Mg2SnWO6 (mvc-5921) | 0.6869 | 0.135 | 4 |
Ti4O7 (mp-778663) | 0.7476 | 0.091 | 2 |
Pb3O4 (mp-21452) | 0.7101 | 0.000 | 2 |
Li4VCr(WO6)2 (mp-761696) | 0.6505 | 0.050 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.7413 | 0.070 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv O |
Final Energy/Atom-7.1638 eV |
Corrected Energy-105.4710 eV
-105.4710 eV = -93.1292 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 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)