Final Magnetic Moment0.003 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-4.239 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrF3 + BaF2 |
Band Gap6.218 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%)
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) | <1 0 0> | <0 1 0> | 296.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 97.1 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 187.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 252.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 271.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 136.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 136.9 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 312.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 187.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 296.1 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 297.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 68.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 174.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 200.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 330.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 296.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 97.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 149.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 338.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 215.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 310.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 348.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 296.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 252.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 296.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 155.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 242.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 253.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 369.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 248.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 310.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 252.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 252.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 253.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.4 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 172.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 349.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 118.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.27723 | -0.44735 | 0.56053 | -1.00778 | 2.21246 | -0.13123 |
-0.19174 | 0.39716 | 0.79227 | 1.32363 | -1.10329 | -0.04387 |
0.82692 | 0.84229 | 1.07036 | 0.24439 | 0.11274 | 0.06349 |
Piezoelectric Modulus ‖eij‖max2.99687 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
-1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.43 | -0.02 | 0.01 |
-0.02 | 2.42 | 0.00 |
0.01 | 0.00 | 2.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
27.31 | -9.99 | 0.50 |
-9.99 | 21.03 | 2.15 |
0.50 | 2.15 | 10.85 |
Polycrystalline dielectric constant
εpoly∞
2.44
|
Polycrystalline dielectric constant
εpoly
19.73
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrPb3F10 (mp-29232) | 0.6886 | 0.008 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pr_3 F |
Final Energy/Atom-6.0950 eV |
Corrected Energy-60.9504 eV
-60.9504 eV = -60.9504 eV (uncorrected energy)
|
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)