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 / Atom0.585 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.874 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiC + BaC6 + BaSi |
Band Gap0.391 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 MauguinI4mm [107] |
HallI 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 164.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 270.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 271.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 316.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 117.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 117.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 297.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 238.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 210.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 218.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 232.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 193.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 164.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 270.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 154.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 348.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 193.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 117.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 38.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 304.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 232.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 193.4 |
Al (mp-134) | <1 0 0> | <1 1 0> | 164.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 270.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 140.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 316.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 351.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 309.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 218.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 210.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 180.9 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 218.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 348.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 238.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 193.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 116.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 193.4 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 164.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 351.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 270.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 218.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
42 | 19 | 6 | 0 | 0 | 0 |
19 | 42 | 6 | 0 | 0 | 0 |
6 | 6 | 115 | 0 | 0 | 0 |
0 | 0 | 0 | -3 | 0 | 0 |
0 | 0 | 0 | 0 | -3 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
29.7 | -13.2 | -0.9 | 0 | 0 | 0 |
-13.2 | 29.7 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 8.8 | 0 | 0 | 0 |
0 | 0 | 0 | -371.9 | 0 | 0 |
0 | 0 | 0 | 0 | -371.9 | 0 |
0 | 0 | 0 | 0 | 0 | 51.6 |
Shear Modulus GV14 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR-9 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy-13.02 |
Poisson's Ratio0.45 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.10779 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.10779 | 0.00000 | 0.00000 |
-0.19069 | -0.19069 | 0.36744 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.45578 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.66 | 0.00 | -0.00 |
0.00 | 5.66 | -0.00 |
-0.00 | -0.00 | 9.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.45 | 0.00 | -0.00 |
0.00 | 8.45 | -0.00 |
-0.00 | -0.00 | 12.92 |
Polycrystalline dielectric constant
εpoly∞
6.86
|
Polycrystalline dielectric constant
εpoly
9.94
|
Refractive Index n2.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaHN (mp-34932) | 0.4808 | 0.000 | 3 |
CaC2 (mp-2482) | 0.5522 | 0.021 | 2 |
CaN2 (mp-1009657) | 0.5530 | 0.000 | 2 |
SrN2 (mp-10564) | 0.5445 | 0.000 | 2 |
RbC2 (mp-1077369) | 0.5019 | 1.333 | 2 |
CeC2 (mp-2839) | 0.5594 | 0.053 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si C |
Final Energy/Atom-4.9386 eV |
Corrected Energy-14.8158 eV
-14.8158 eV = -14.8158 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)