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-2.119 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.767 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 MauguinP31m [157] |
HallP 3 2 |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
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) | <1 0 0> | <1 0 0> | 172.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 288.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 299.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 288.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 172.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 299.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 288.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 199.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 288.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 230.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 288.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 115.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 230.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 299.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 172.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 230.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 129.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 288.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 288.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 199.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 172.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 129.0 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 152.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 129.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 172.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 172.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 172.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 288.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 199.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 288.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 115.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 288.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 288.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 288.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 115.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 288.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 172.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 258.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 115.4 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 172.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 172.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 288.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 172.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 299.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 115.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 129.0 |
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) |
|||||
---|---|---|---|---|---|
-0.11729 | 0.11729 | 0.00000 | 0.00000 | -0.40207 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.40208 | 0.00000 | 0.11729 |
-0.39661 | -0.39661 | -0.29644 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.63441 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.71 | 0.00 | 0.00 |
0.00 | 3.71 | 0.00 |
0.00 | 0.00 | 3.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.65 | 0.00 | 0.00 |
0.00 | 16.65 | 0.00 |
0.00 | 0.00 | 6.23 |
Polycrystalline dielectric constant
εpoly∞
3.54
|
Polycrystalline dielectric constant
εpoly
13.17
|
Refractive Index n1.88 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sb2(SO4)3 (mp-768484) | 0.6055 | 0.049 | 3 |
Bi2(SO4)3 (mp-768467) | 0.5942 | 0.054 | 3 |
Sn2(SO4)3 (mp-768939) | 0.5917 | 0.012 | 3 |
TePCl9 (mp-644827) | 0.5034 | 0.000 | 3 |
Tc2O5F4 (mp-556442) | 0.5322 | 0.000 | 3 |
CaP2(HO)4 (mp-24130) | 0.4786 | 0.014 | 4 |
SnP2(Cl5O)2 (mp-559064) | 0.5196 | 0.000 | 4 |
SbPOF8 (mp-560310) | 0.5196 | 0.000 | 4 |
SnP2Cl8O3 (mp-560891) | 0.5360 | 0.000 | 4 |
CdP2(HO)4 (mp-24316) | 0.4956 | 0.085 | 4 |
Re2O7 (mp-1016092) | 0.4969 | 0.000 | 2 |
FeH4S2NO8 (mp-703668) | 0.6741 | 0.000 | 5 |
Cs2PtS6(O3F)6 (mp-622197) | 0.6697 | 0.000 | 5 |
Nb2Hg3S(O2F5)2 (mp-541093) | 0.6591 | 0.000 | 5 |
Ta2Hg3S(O2F5)2 (mp-541094) | 0.6573 | 0.000 | 5 |
RbInPHO5 (mp-733729) | 0.6689 | 0.000 | 5 |
H12OsC4N(OF)3 (mp-738695) | 0.5665 | 0.330 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Pb_d O |
Final Energy/Atom-7.8071 eV |
Corrected Energy-274.4893 eV
-274.4893 eV = -257.6343 eV (uncorrected energy) - 16.8550 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)