Final Magnetic Moment0.001 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-1.712 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.241 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 94.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 145.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 152.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 338.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 242.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 152.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 265.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 76.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 338.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 283.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 293.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 242.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 265.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 290.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 88.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 222.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 222.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 152.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 189.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 242.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 152.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 283.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 96.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 176.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 176.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 96.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 242.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 176.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 176.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 296.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 234.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 296.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 189.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 234.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 283.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 228.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 283.4 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 293.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 234.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 176.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 293.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 88.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 265.3 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05044 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.29681 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00156 |
Piezoelectric Modulus ‖eij‖max0.29681 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.13 | 0.00 | 0.00 |
0.00 | 4.37 | 0.00 |
0.00 | 0.00 | 4.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.02 | 0.00 | 0.00 |
0.00 | 31.91 | 0.00 |
0.00 | 0.00 | 22.50 |
Polycrystalline dielectric constant
εpoly∞
4.29
|
Polycrystalline dielectric constant
εpoly
25.81
|
Refractive Index n2.07 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaReN3 (mp-989637) | 0.6112 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.6842 | 0.000 | 3 |
LaTcN3 (mp-989619) | 0.7189 | 0.000 | 3 |
LaCrN3 (mp-989612) | 0.5317 | 0.000 | 3 |
Ca(SeO3)2 (mp-772779) | 0.7145 | 0.044 | 3 |
CaSi2WO6 (mvc-5130) | 0.6507 | 0.376 | 4 |
Li3Mn2(PO4)3 (mp-697793) | 0.6789 | 0.033 | 4 |
KU2P3O14 (mp-606691) | 0.6855 | 0.000 | 4 |
Na2VS2O9 (mp-566053) | 0.6235 | 0.002 | 4 |
K2Ca3Si3O10 (mp-1019747) | 0.6024 | 0.000 | 4 |
CaZnAsHO5 (mp-24018) | 0.3176 | 0.000 | 5 |
CaNiAsHO5 (mp-541762) | 0.4146 | 0.000 | 5 |
CaCoAsHO5 (mp-510721) | 0.4014 | 0.056 | 5 |
CaCuAsHO5 (mp-510729) | 0.4445 | 0.015 | 5 |
CaAlSiHO5 (mp-24402) | 0.5131 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As H Pb_d O |
Final Energy/Atom-5.5011 eV |
Corrected Energy-212.0852 eV
-212.0852 eV = -198.0394 eV (uncorrected energy) - 14.0458 eV (MP Anion 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)