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-2.735 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Pr3(TeO6)2 + Ca3TeO6 |
Band Gap3.321 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> | <1 0 -1> | 273.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 303.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 130.1 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 125.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 216.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 314.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 136.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 97.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 54.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 303.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 292.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.2 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 251.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 86.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 216.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 237.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 292.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 97.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 211.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 136.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 278.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 62.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 70.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 303.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 303.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 227.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 347.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 347.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 136.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 97.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.7 |
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) |
|||||
---|---|---|---|---|---|
-0.07642 | -0.26832 | -0.45120 | 0.00000 | -0.11143 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.08432 | 0.00000 | 0.04130 |
0.01084 | 0.04297 | 0.04734 | 0.00000 | -0.16564 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.54288 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.88 | 0.00 | -0.03 |
0.00 | 3.94 | 0.00 |
-0.03 | 0.00 | 3.99 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.24 | 0.00 | -0.07 |
0.00 | 16.87 | 0.00 |
-0.07 | 0.00 | 17.32 |
Polycrystalline dielectric constant
εpoly∞
3.93
|
Polycrystalline dielectric constant
εpoly
17.14
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4Ta2O9 (mp-769317) | 0.2957 | 0.000 | 3 |
Ca4Nb2O9 (mp-760244) | 0.3509 | 0.016 | 3 |
Ca4Nb2O9 (mp-31016) | 0.3417 | 0.000 | 3 |
LaMnO3 (mp-629046) | 0.3268 | 0.120 | 3 |
Sr4Ta2O9 (mp-769246) | 0.3520 | 0.005 | 3 |
Ca2CuWO6 (mvc-5004) | 0.2543 | 0.065 | 4 |
Ca2FeReO6 (mp-31763) | 0.2716 | 0.000 | 4 |
Ca2MnSbO6 (mvc-11569) | 0.2855 | 0.016 | 4 |
LiLa2MoO6 (mp-19377) | 0.2890 | 0.000 | 4 |
Ca2FeMoO6 (mp-18783) | 0.2921 | 0.195 | 4 |
PbF3 (mp-20652) | 0.7248 | 0.000 | 2 |
SrLiEuTeO6 (mp-676932) | 0.2689 | 0.056 | 5 |
SrLaTaMnO6 (mp-705452) | 0.2812 | 0.000 | 5 |
CaPr2Ti2ZnO9 (mp-686602) | 0.2422 | 0.026 | 5 |
CaNd2Ti2ZnO9 (mp-677231) | 0.2260 | 0.034 | 5 |
CaLaCrSbO6 (mvc-9973) | 0.2587 | 0.203 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ca_sv Pr_3 Te O |
Final Energy/Atom-6.4660 eV |
Corrected Energy-137.5644 eV
Uncorrected energy = -129.3204 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -137.5644 eV
|
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)