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-3.395 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.066 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 MauguinP6c2 [188] |
HallP 6c 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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.
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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) | <1 0 1> | <0 0 1> | 274.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 195.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 231.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 115.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 195.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 266.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 274.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 115.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 274.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 195.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 231.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 199.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 199.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 274.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 195.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 195.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 266.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 274.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 115.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 195.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 195.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 115.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 154.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 199.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 352.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 156.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 133.1 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 308.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 133.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 308.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 274.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 195.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 231.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 195.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 115.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 274.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 195.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 266.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 156.6 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 154.5 |
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 | 0.00000 | 0.00000 | -0.04319 |
-0.04319 | 0.04319 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.06108 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.27 | -0.00 | 0.00 |
-0.00 | 3.27 | 0.00 |
0.00 | 0.00 | 3.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.02 | -0.00 | 0.00 |
-0.00 | 11.02 | 0.00 |
0.00 | 0.00 | 12.56 |
Polycrystalline dielectric constant
εpoly∞
3.35
|
Polycrystalline dielectric constant
εpoly
11.53
|
Refractive Index n1.83 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSi4O9 (mp-9478) | 0.3170 | 0.032 | 3 |
MnP2O7 (mp-770531) | 0.4802 | 0.001 | 3 |
BeAlH5 (mp-23720) | 0.5052 | 0.017 | 3 |
MnP2O7 (mp-540152) | 0.4736 | 0.031 | 3 |
CoP2O7 (mp-585220) | 0.4490 | 0.075 | 3 |
BaSi3SnO9 (mp-18502) | 0.1618 | 0.000 | 4 |
KBe3ZnF9 (mp-18509) | 0.2456 | 0.000 | 4 |
KTa(GeO3)3 (mp-540631) | 0.2494 | 0.000 | 4 |
RbNb(GeO3)3 (mp-540633) | 0.2916 | 0.000 | 4 |
RbBe3ZnF9 (mp-17229) | 0.2427 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.6926 | 0.059 | 2 |
As2O5 (mp-555434) | 0.6493 | 0.000 | 2 |
As2O5 (mp-1788) | 0.6269 | 0.000 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6558 | 0.249 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.6355 | 0.263 | 5 |
CaFe2Sb2(PO4)6 (mp-698695) | 0.6201 | 0.000 | 5 |
Cs3Mg3In(PO3)12 (mp-720658) | 0.6283 | 0.001 | 5 |
RbScAsO4F (mp-15865) | 0.6354 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ti_pv Si O |
Final Energy/Atom-7.9881 eV |
Corrected Energy-236.3076 eV
-236.3076 eV = -223.6663 eV (uncorrected energy) - 12.6412 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)