Final Magnetic Moment0.014 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-2.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaFeO3 + Fe2O3 + La5Mn5O16 + O2 |
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 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 1 1> | 51.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 210.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 126.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 257.6 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 51.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 238.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 210.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 294.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 268.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 149.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 294.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 84.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 207.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 336.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 126.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 209.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 126.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 168.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 336.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 268.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 252.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 258.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 294.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 252.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 336.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 309.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 206.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 257.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 126.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 154.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 154.6 |
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 |
---|---|---|---|
La11Mn12O36 (mp-690363) | 0.4485 | 0.209 | 3 |
Pr7Mn8O24 (mp-699531) | 0.3786 | 0.025 | 3 |
La8Mn9O27 (mp-698617) | 0.4399 | 0.225 | 3 |
La9Mn10O30 (mp-705756) | 0.4357 | 0.220 | 3 |
La7Mn8O24 (mp-698566) | 0.4193 | 0.208 | 3 |
SrTaNO2 (mp-780737) | 0.4992 | 0.011 | 4 |
La3Ti3CrO12 (mp-769844) | 0.3431 | 0.046 | 4 |
BaYMn2O6 (mp-565380) | 0.3826 | 0.065 | 4 |
LaFeWO6 (mvc-8985) | 0.5014 | 0.079 | 4 |
LaFeMoO6 (mvc-8986) | 0.5008 | 0.318 | 4 |
CaLa2Ti2Cr2O12 (mvc-13117) | 0.2148 | 0.131 | 5 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.2485 | 0.132 | 5 |
Ca2La5Mn7NiO24 (mvc-11916) | 0.3381 | 0.158 | 5 |
SrLa4TiCr4O15 (mp-743902) | 0.4019 | 0.030 | 5 |
Ca5La10Mn14(NiO24)2 (mvc-13252) | 0.3544 | 0.155 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv La Mn_pv Fe_pv O |
Final Energy/Atom-6.7753 eV |
Corrected Energy-145.9860 eV
-145.9860 eV = -128.7308 eV (uncorrected energy) - 8.8277 eV (MP Advanced Correction) - 8.4275 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)