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-1.408 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.656 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 MauguinR3m [166] |
Hall-R 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 336.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 252.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 218.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 336.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 268.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 352.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 252.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 201.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 352.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 117.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 134.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 184.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 33.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 369.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 117.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 201.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 352.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 352.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 252.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 297.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 297.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 336.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 336.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 67.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 218.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 352.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 285.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 252.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 201.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 268.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.44 | 0.00 | -0.00 |
0.00 | 6.44 | 0.00 |
-0.00 | 0.00 | 5.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.41 | 0.00 | -0.00 |
0.00 | 14.41 | 0.00 |
-0.00 | 0.00 | 11.61 |
Polycrystalline dielectric constant
εpoly∞
6.24
|
Polycrystalline dielectric constant
εpoly
13.48
|
Refractive Index n2.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KEuO2 (mp-768949) | 0.1292 | 0.000 | 3 |
KLaO2 (mp-7958) | 0.0837 | 0.000 | 3 |
KYbO2 (mp-755010) | 0.1291 | 0.143 | 3 |
KNdO2 (mp-754158) | 0.0766 | 0.000 | 3 |
KPrO2 (mp-4519) | 0.0435 | 0.000 | 3 |
Na3Mn2SbO6 (mp-985626) | 0.4975 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.3235 | 0.000 | 4 |
Na2Li(NiO2)3 (mp-773956) | 0.3832 | 0.031 | 4 |
Na3Co2SbO6 (mp-561940) | 0.4652 | 0.015 | 4 |
Na3Co2SbO6 (mp-19087) | 0.3606 | 0.000 | 4 |
Sb2Te (mp-6997) | 0.3795 | 0.016 | 2 |
Bi4Se3 (mp-27607) | 0.3844 | 0.006 | 2 |
TlS (mp-998912) | 0.3475 | 0.062 | 2 |
Sb8Te3 (mp-12826) | 0.3832 | 0.003 | 2 |
Bi4Te3 (mp-28229) | 0.4012 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3919 | 0.005 | 5 |
Na (mp-999501) | 0.5842 | 0.116 | 1 |
Xe (mp-979286) | 0.6613 | 0.006 | 1 |
Bi (mp-23152) | 0.6347 | 0.000 | 1 |
Te (mp-570459) | 0.6055 | 0.044 | 1 |
Sb (mp-104) | 0.6443 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv As I |
Final Energy/Atom-3.9562 eV |
Corrected Energy-15.8246 eV
-15.8246 eV = -15.8246 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)