Final Magnetic Moment0.003 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 / Atom1.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.053 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. |
Density8.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaB + Ba |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 0> | <1 0 0> | 284.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 211.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 203.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 284.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 57.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 284.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 203.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 40.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 57.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 325.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 287.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 203.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 203.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 70.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.4 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 230.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 203.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 81.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 230.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 325.5 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 281.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 284.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 230.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 40.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 57.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 281.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 211.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 203.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 284.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 162.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 172.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 172.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.5 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 140.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 162.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 230.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
111 | 39 | 39 | 0 | 0 | 0 |
39 | 111 | 39 | 0 | 0 | 0 |
39 | 39 | 111 | 0 | 0 | 0 |
0 | 0 | 0 | -83 | 0 | 0 |
0 | 0 | 0 | 0 | -83 | 0 |
0 | 0 | 0 | 0 | 0 | -83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 11 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 11 | 0 | 0 | 0 |
0 | 0 | 0 | -12 | 0 | 0 |
0 | 0 | 0 | 0 | -12 | 0 |
0 | 0 | 0 | 0 | 0 | -12 |
Shear Modulus GV-36 GPa |
Bulk Modulus KV63 GPa |
Shear Modulus GR254 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH109 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy-5.70 |
Poisson's Ratio-0.05 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TcNiW (mp-631523) | 0.0000 | 0.732 | 3 |
CrIrRu (mp-631404) | 0.0000 | 0.739 | 3 |
KAgO (mp-1009048) | 0.0000 | 0.449 | 3 |
LiCuO (mp-1009014) | 0.0000 | 0.401 | 3 |
NdBiPd (mp-1008858) | 0.0000 | 0.000 | 3 |
CrN2 (mp-1014264) | 0.0000 | 0.916 | 2 |
YMn2 (mp-1062072) | 0.0000 | 0.753 | 2 |
Li2N (mp-1062345) | 0.0000 | 0.244 | 2 |
TcN2 (mp-1062817) | 0.0000 | 0.720 | 2 |
NpN2 (mp-1008833) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ta_pv B |
Final Energy/Atom-5.3081 eV |
Corrected Energy-15.9242 eV
-15.9242 eV = -15.9242 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)