Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.850 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. |
Density6.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.334 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 MauguinPc [7] |
HallP 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 216.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 306.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 281.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 218.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 270.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 318.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 56.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 56.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 306.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 287.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 232.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 255.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 232.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 285.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 255.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 142.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 139.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 185.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 225.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 349.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 159.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 131.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 46.4 |
Al (mp-134) | <1 1 1> | <1 0 1> | 56.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 191.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 108.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 127.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 338.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 131.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 159.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 218.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 162.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 349.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 306.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 87.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.7 |
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 |
---|---|---|---|
NiBiO3 (mp-646522) | 0.1819 | 0.045 | 3 |
NdInO3 (mp-755138) | 0.1844 | 0.015 | 3 |
NaMnF3 (mp-560242) | 0.1867 | 0.000 | 3 |
NiBiO3 (mp-25096) | 0.1665 | 0.032 | 3 |
NaMnF3 (mp-616258) | 0.1868 | 0.000 | 3 |
PrMg(MoO3)2 (mvc-9392) | 0.1569 | 0.098 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.1679 | 0.245 | 4 |
HoMgCr2O6 (mvc-10197) | 0.1463 | 0.098 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.1142 | 0.140 | 4 |
CaHo(SnO3)2 (mvc-9946) | 0.1678 | 0.129 | 4 |
Pb3O4 (mp-636813) | 0.6643 | 0.038 | 2 |
U2S3 (mp-672690) | 0.6652 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5928 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6281 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6299 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2544 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2327 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2417 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2026 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2280 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Ho_3 Mo_pv O |
Final Energy/Atom-7.5188 eV |
Corrected Energy-171.4271 eV
Uncorrected energy = -150.3751 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -171.4271 eV
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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)