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-3.582 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.466 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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) | <0 0 1> | <0 0 1> | 181.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 309.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 206.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 290.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 326.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 309.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 108.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 254.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 51.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 258.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 290.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 181.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 145.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 206.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 145.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 258.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 163.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 315.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 51.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 326.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 108.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 163.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 181.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 181.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 258.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 51.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 108.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 181.5 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 244.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 126.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 181.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 363.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 154.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 219.0 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 258.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 145.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 252.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
224 | 86 | 78 | 0 | 0 | -5 |
86 | 224 | 78 | 0 | 0 | 5 |
78 | 78 | 274 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
-5 | 5 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.7 | -1.1 | 0 | 0 | 0.4 |
-1.7 | 5.5 | -1.1 | 0 | 0 | -0.4 |
-1.1 | -1.1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.5 | 0 | 0 |
0 | 0 | 0 | 0 | 15.5 | 0 |
0.4 | -0.4 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV77 GPa |
Bulk Modulus KV134 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH134 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.61 | 0.00 | 0.00 |
-0.00 | 4.61 | -0.00 |
0.00 | -0.00 | 4.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
41.64 | -0.00 | 0.00 |
-0.00 | 41.64 | -0.00 |
0.00 | -0.00 | 38.11 |
Polycrystalline dielectric constant
εpoly∞
4.63
|
Polycrystalline dielectric constant
εpoly
40.47
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3AlF6 (mp-5468) | 0.3112 | 0.060 | 3 |
CsPbBr3 (mp-1014168) | 0.3201 | 0.009 | 3 |
CaSiO3 (mp-3387) | 0.2973 | 0.241 | 3 |
CsDyBr3 (mp-1079040) | 0.3324 | 0.093 | 3 |
LaAlO3 (mp-1080080) | 0.3054 | 0.001 | 3 |
Ba2TbNbO6 (mp-6254) | 0.1840 | 0.000 | 4 |
Ba2GdNbO6 (mp-22531) | 0.1071 | 0.000 | 4 |
Ba2PrIrO6 (mp-558689) | 0.2002 | 0.015 | 4 |
Ba2CaReO6 (mp-12417) | 0.1926 | 0.000 | 4 |
Rb2NaHoF6 (mp-15318) | 0.1626 | 0.000 | 4 |
Sr8Mg3Fe(MoO6)4 (mp-744025) | 0.3259 | 0.054 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.3120 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.2879 | 0.000 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.3494 | 0.013 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.2829 | 0.020 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.5949 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv Ta_pv O |
Final Energy/Atom-8.3454 eV |
Corrected Energy-87.5761 eV
Uncorrected energy = -83.4541 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -87.5761 eV
|
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)