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-0.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density8.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaTl4 + BaTl2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 287.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 267.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 205.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 142.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 123.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 205.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 210.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 164.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 328.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 164.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 265.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 123.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 164.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 164.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 205.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 210.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 200.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 287.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 205.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 133.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 328.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 200.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 71.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 210.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 287.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 205.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 210.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 205.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 133.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 210.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 205.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 205.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 210.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 164.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 133.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 263.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 205.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 210.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 287.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.5204 | 0.228 | 3 |
UZn3 (mp-972147) | 0.1569 | 0.271 | 2 |
PmZn3 (mp-862732) | 0.1377 | 0.000 | 2 |
KTl3 (mp-862783) | 0.1721 | 0.014 | 2 |
PaZn3 (mp-862865) | 0.2157 | 0.000 | 2 |
AcAu3 (mp-867838) | 0.1252 | 0.000 | 2 |
Mn (mp-542909) | 0.6947 | 0.053 | 1 |
W (mp-1065340) | 0.7022 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Tl_d |
Final Energy/Atom-2.5478 eV |
Corrected Energy-20.3827 eV
-20.3827 eV = -20.3827 eV (uncorrected energy)
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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)