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-0.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2Si + BaLi2Si + Ba2LiSi3 |
Band Gap0.000 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 279.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 119.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 77.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 292.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 149.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 202.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 155.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 57.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 269.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 136.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 106.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 288.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 292.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 144.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 168.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 155.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 64.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 155.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 236.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 101.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 260.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 202.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 77.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 64.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 119.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 233.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 253.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 202.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 144.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 269.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 288.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 134.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 292.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 18 | 16 | 0 | 0 | 0 |
18 | 62 | 16 | 0 | 0 | 0 |
16 | 16 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.6 | -3.3 | -9.2 | 0 | 0 | 0 |
-3.3 | 19.6 | -9.2 | 0 | 0 | 0 |
-9.2 | -9.2 | 44.8 | 0 | 0 | 0 |
0 | 0 | 0 | 58.4 | 0 | 0 |
0 | 0 | 0 | 0 | 58.4 | 0 |
0 | 0 | 0 | 0 | 0 | 45.6 |
Shear Modulus GV18 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmTlZn (mp-1019256) | 0.0316 | 0.020 | 3 |
NdPbAu (mp-1018825) | 0.0188 | 0.039 | 3 |
YAlZn (mp-1071862) | 0.0063 | 0.000 | 3 |
YSnAu (mp-1072286) | 0.0209 | 0.090 | 3 |
YbAlGa (mp-1077295) | 0.0407 | 0.060 | 3 |
ThZn2 (mp-7496) | 0.0240 | 0.000 | 2 |
BaHg2 (mp-11267) | 0.2051 | 0.000 | 2 |
CeO2 (mp-1018659) | 0.0828 | 0.429 | 2 |
ThCu2 (mp-1377) | 0.0293 | 0.000 | 2 |
SrHg2 (mp-11472) | 0.0422 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Si |
Final Energy/Atom-3.2677 eV |
Corrected Energy-9.8031 eV
-9.8031 eV = -9.8031 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)