Final Magnetic Moment0.010 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.287 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. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdMnO3 |
Band Gap1.898 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 0> | 210.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 212.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 126.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 194.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 111.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 210.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 210.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 136.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 97.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 357.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 53.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 247.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 84.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 212.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 294.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 318.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 209.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 168.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 97.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 69.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 168.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 336.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 136.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 97.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 159.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 106.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 227.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 136.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 209.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 357.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 272.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 212.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 247.8 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 265.9 |
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 |
---|---|---|---|
HoCoO3 (mp-24875) | 0.2033 | 0.016 | 3 |
YCoO3 (mvc-13143) | 0.1814 | 0.000 | 3 |
SmMnO3 (mp-25026) | 0.1111 | 0.000 | 3 |
TbMnO3 (mp-25030) | 0.2092 | 0.218 | 3 |
PrMnO3 (mp-25037) | 0.1290 | 0.000 | 3 |
Ca2FeReO6 (mp-31763) | 0.3658 | 0.000 | 4 |
HoZn(CoO3)2 (mvc-10230) | 0.3324 | 0.124 | 4 |
HoMg(CoO3)2 (mvc-10209) | 0.3043 | 0.140 | 4 |
CaHo(CoO3)2 (mvc-10306) | 0.3288 | 0.079 | 4 |
CaHoV2O6 (mvc-10337) | 0.3616 | 0.034 | 4 |
Mn3O4 (mp-25696) | 0.7160 | 0.053 | 2 |
Mn3O4 (mp-715570) | 0.7064 | 0.053 | 2 |
CaLaMnSnO6 (mp-694915) | 0.3535 | 0.117 | 5 |
CaNdTiMnO6 (mp-41742) | 0.3436 | 0.174 | 5 |
CaSmMnSnO6 (mp-698702) | 0.2937 | 0.176 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.3521 | 0.054 | 5 |
CaLaCrSbO6 (mvc-9973) | 0.3383 | 0.203 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Nd_3 Mn_pv O |
Final Energy/Atom-7.6740 eV |
Corrected Energy-168.3950 eV
Uncorrected energy = -153.4790 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -168.3950 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)