Final Magnetic Moment0.000 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-3.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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. |
Density5.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdMnO3 + CaTiO3 |
Band Gap0.240 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 MauguinPc [7] |
HallP 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 167.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 261.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 282.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 129.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 94.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 60.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 209.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 167.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 212.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 209.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 292.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 203.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 125.5 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 301.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 209.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 216.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 313.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 209.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 167.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 180.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 167.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 334.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 219.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 129.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 94.0 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 259.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 227.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 259.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 129.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 227.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 129.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 259.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 94.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 292.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 216.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 282.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.02727 | 0.09891 | 0.18198 | 0.00000 | -0.06937 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 1.29197 | 0.00000 | -0.79023 |
-0.76528 | -2.01889 | 0.21950 | 0.00000 | -0.16634 | 0.00000 |
Piezoelectric Modulus ‖eij‖max2.17735 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.57 | 0.00 | 0.22 |
0.00 | 6.42 | 0.00 |
0.22 | 0.00 | 6.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
37.19 | 0.00 | -3.26 |
0.00 | 40.57 | 0.00 |
-3.26 | 0.00 | 39.03 |
Polycrystalline dielectric constant
εpoly∞
6.46
|
Polycrystalline dielectric constant
εpoly
38.93
|
Refractive Index n2.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YReN3 (mp-989647) | 0.2434 | 0.000 | 3 |
CaCrO3 (mp-24909) | 0.2201 | 0.056 | 3 |
LaVO3 (mp-19350) | 0.2001 | 0.000 | 3 |
LaMnO3 (mp-629046) | 0.2014 | 0.120 | 3 |
LaMnO3 (mp-19657) | 0.2230 | 0.120 | 3 |
LiLa2RuO6 (mp-6644) | 0.2341 | 0.000 | 4 |
Ca2TiWO6 (mvc-5090) | 0.2321 | 0.034 | 4 |
Ca2CuWO6 (mvc-5004) | 0.2075 | 0.065 | 4 |
LiLa2IrO6 (mp-11992) | 0.2230 | 0.000 | 4 |
Nd2MnCoO6 (mp-19336) | 0.2126 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.7407 | 0.038 | 2 |
CaLaMnSnO6 (mp-694915) | 0.1702 | 0.117 | 5 |
CaLaMgTaO6 (mp-684801) | 0.2160 | 0.000 | 5 |
CaLaTiMnO6 (mvc-16554) | 0.1663 | 0.086 | 5 |
CaNdTiMnO6 (mp-705449) | 0.1031 | 0.175 | 5 |
CaLaTiMnO6 (mp-40866) | 0.1893 | 0.086 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Nd_3 Ti_pv Mn_pv O |
Final Energy/Atom-7.8579 eV |
Corrected Energy-168.9468 eV
-168.9468 eV = -157.1576 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
|
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)