Final Magnetic Moment4.004 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-2.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.297 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5O12 + La5Mn5O16 + O2 |
Band Gap0.442 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0 1> | 24.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 120.3 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 203.0 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 177.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 80.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 139.6 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 40.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 294.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 160.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 120.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 120.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 280.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.8 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 283.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 120.3 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 202.2 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 204.9 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 202.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 80.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 160.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 120.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 302.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 160.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 277.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 232.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 201.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 160.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 320.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 294.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 146.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 240.6 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 235.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 171.8 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 292.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 200.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.9 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 146.3 |
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 |
---|---|---|---|
Pr(CoO3)2 (mvc-12903) | 0.3902 | 0.269 | 3 |
TlHgF3 (mp-998710) | 0.5844 | 0.013 | 3 |
PrCr2O6 (mvc-14524) | 0.4089 | 0.232 | 3 |
CsSnF3 (mp-998298) | 0.5667 | 0.026 | 3 |
PrV2O6 (mvc-9634) | 0.4721 | 0.180 | 3 |
SrTaNO2 (mp-756088) | 0.5494 | 0.000 | 4 |
LaTiCrO6 (mvc-11948) | 0.5735 | 0.169 | 4 |
LaVCrO6 (mvc-10016) | 0.3454 | 0.318 | 4 |
LaCrFeO6 (mvc-9006) | 0.4383 | 0.242 | 4 |
LaCrNiO6 (mvc-10039) | 0.5154 | 0.279 | 4 |
MoO3 (mvc-14941) | 0.7080 | 0.010 | 2 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.5431 | 0.053 | 5 |
TiNb2Zn(PbO3)4 (mp-684721) | 0.5504 | 0.059 | 5 |
Ba10Pr5Nb(Sn2O15)2 (mp-691043) | 0.7123 | 0.045 | 5 |
KBaBiTeO6 (mp-1040443) | 0.7025 | 0.000 | 5 |
BaLaMnRuO6 (mp-690567) | 0.6847 | 0.147 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: La Mn_pv Cr_pv O |
Final Energy/Atom-7.2940 eV |
Corrected Energy-73.4346 eV
Uncorrected energy = -65.6456 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Corrected energy = -73.4346 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)