Final Magnetic Moment28.975 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-2.814 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrMnO3 + PrMn2O5 + Pr2O3 |
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) | <1 0 1> | <0 1 0> | 305.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 305.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 61.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 305.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 172.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 61.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 305.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 305.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 136.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 305.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 305.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 305.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 305.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 305.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 172.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 136.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 305.1 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 136.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 136.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 305.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 305.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 136.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 244.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 183.1 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 305.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 243.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 243.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 243.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 305.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 305.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 61.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 305.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 172.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 305.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 -1> | 136.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 172.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 305.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 305.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 172.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 136.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 61.0 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 61.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 61.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 305.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 183.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 172.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 61.0 |
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) | 0.2199 | 0.209 | 3 |
TlCdF3 (mp-998759) | 0.4268 | 0.000 | 3 |
La11V12O36 (mp-997527) | 0.3038 | 0.024 | 3 |
Nd4Ni3O10 (mp-567184) | 0.4716 | 0.053 | 3 |
K3ClO (mp-572291) | 0.4680 | 0.000 | 3 |
La3Ti3CrO12 (mp-769844) | 0.4067 | 0.046 | 4 |
Ca9LaMn10O30 (mp-706340) | 0.4637 | 0.058 | 4 |
BaYMn2O6 (mp-565380) | 0.3574 | 0.065 | 4 |
CaLa(FeO3)2 (mvc-8960) | 0.4840 | 0.001 | 4 |
CaLaMn2O6 (mp-39689) | 0.4796 | 0.105 | 4 |
Sr8Nd2Fe5(MoO6)5 (mp-744876) | 0.3721 | 0.011 | 5 |
CaLa2Mn2(FeO6)2 (mvc-10933) | 0.3786 | 0.169 | 5 |
Ca6La4Ti5Cr5O30 (mp-738745) | 0.3599 | 0.020 | 5 |
SrLa4TiCr4O15 (mp-743902) | 0.3662 | 0.030 | 5 |
Ca5La10Mn14(NiO24)2 (mvc-13252) | 0.3744 | 0.155 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Pr_3 Mn_pv O |
Final Energy/Atom-7.8195 eV |
Corrected Energy-335.2622 eV
-335.2622 eV = -304.9604 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.4468 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)