Final Magnetic Moment29.315 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-2.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density6.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaCoO3 + BaCoO3 + La2MnCoO6 |
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 MauguinP2/m [10] |
Hall-P 2y |
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) | <1 0 0> | <0 0 1> | 75.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 102.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 89.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 188.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 112.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 188.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 183.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 91.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 268.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 263.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 300.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.7 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 274.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 274.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 338.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 274.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 300.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 263.3 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 274.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 112.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 300.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 225.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 204.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 75.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 263.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 102.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 263.3 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 204.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 263.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 338.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 102.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 300.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 112.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 215.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 89.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 338.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 89.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 89.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 112.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 112.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 112.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 150.5 |
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 |
---|---|---|---|
CsSrI3 (mp-998417) | 0.3926 | 0.032 | 3 |
Ba8Bi10O27 (mp-761784) | 0.2764 | 0.082 | 3 |
Na3(WO3)4 (mp-761808) | 0.3878 | 0.052 | 3 |
KMnF3 (mp-644332) | 0.3937 | 0.002 | 3 |
CaSiO3 (mp-4356) | 0.3876 | 0.244 | 3 |
Sr9LaTi10O30 (mp-695042) | 0.3473 | 0.000 | 4 |
Ba3CaRu2O9 (mp-12832) | 0.3691 | 0.000 | 4 |
Ba32Sb7Pb25O96 (mp-686499) | 0.3069 | 0.000 | 4 |
Ba3Nb2CoO9 (mp-561599) | 0.3624 | 0.002 | 4 |
SrTaNO2 (mp-754505) | 0.3215 | 0.013 | 4 |
Fe2O3 (mp-1068212) | 0.5412 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.5524 | 0.929 | 2 |
Fe4P (mp-20885) | 0.5512 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.5524 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.5524 | 0.067 | 2 |
Ba3La7Mn2(Co4O15)2 (mp-694945) | 0.1744 | 0.225 | 5 |
Ba9La3Mg5Nb7O36 (mp-695214) | 0.2097 | 0.056 | 5 |
Na3Sr7Ta3Ti7O30 (mp-40519) | 0.2239 | 0.008 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.2613 | 0.065 | 5 |
Sr5Ca3Fe2(CoO4)6 (mp-1076260) | 0.2456 | 0.228 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4558 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Ba_sv La Mn_pv Co O |
Final Energy/Atom-6.9132 eV |
Corrected Energy-385.2775 eV
-385.2775 eV = -345.6620 eV (uncorrected energy) - 21.0687 eV (MP Anion Correction) - 18.5469 eV (MP Advanced 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)