Final Magnetic Moment0.309 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-2.827 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaNd2Mn3O9 + Ca2Mn3O8 + CaO + NdScO3 |
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] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 150.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 271.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 60.2 |
BN (mp-984) | <1 0 1> | <1 1 1> | 182.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 90.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 150.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 253.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 331.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 90.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 126.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 271.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 301.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 150.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 240.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 240.9 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 253.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 150.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 271.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 179.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 126.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 271.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 260.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 331.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 126.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 90.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 210.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 271.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 210.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 240.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 331.3 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 255.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 240.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 120.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 210.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 361.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 240.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 240.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 126.5 |
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 |
---|---|---|---|
CaVO3 (mvc-13158) | 0.2859 | 0.024 | 3 |
Nd4Ni3O10 (mp-567184) | 0.3319 | 0.053 | 3 |
PrCoO3 (mp-24849) | 0.3477 | 0.000 | 3 |
LaCrO3 (mp-19281) | 0.3447 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.3461 | 0.000 | 3 |
CaNdMn2O6 (mp-744199) | 0.1871 | 0.004 | 4 |
CaNdMn2O6 (mp-743266) | 0.3035 | 0.008 | 4 |
LiLa3Ti2O9 (mp-766995) | 0.2572 | 0.027 | 4 |
LiLa4Ti3O12 (mp-756861) | 0.2064 | 0.031 | 4 |
Ca9LaTi10O30 (mp-686651) | 0.3047 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7074 | 0.038 | 2 |
Pb2O3 (mp-690722) | 0.7335 | 0.211 | 2 |
Ca5Nd5Mn9CrO30 (mp-699041) | 0.2165 | 0.014 | 5 |
Ca7La3Ti5Cr5O30 (mp-744008) | 0.2110 | 0.024 | 5 |
Ca14La6Mg3Ti17O60 (mp-695227) | 0.2317 | 0.011 | 5 |
Ca9LaTi8Mn2O30 (mp-694916) | 0.1611 | 0.031 | 5 |
Ca9LaTi6Mn4O30 (mp-706246) | 0.2104 | 0.033 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Nd_3 Sc_sv Mn_pv O |
Final Energy/Atom-7.3163 eV |
Corrected Energy-482.0586 eV
Uncorrected energy = -438.9786 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.668 eV/atom x 11.0 atoms) = -18.3480 eV
Corrected energy = -482.0586 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)