Final Magnetic Moment0.032 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-0.295 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 285.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 214.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 100.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 247.2 |
Al (mp-134) | <1 0 0> | <1 1 1> | 247.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 285.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 201.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 201.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 285.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 142.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 71.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 100.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 71.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 100.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 123.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 71.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 100.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 123.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 71.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 285.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 214.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 285.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 201.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 285.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 285.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 100.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 142.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 100.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 142.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 285.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 123.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 214.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 285.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 285.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 285.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 285.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 285.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 201.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 285.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 285.4 |
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 |
---|---|---|---|
BaCaYb2 (mp-979986) | 0.0000 | 0.037 | 3 |
Sm2TlHg (mp-978807) | 0.0000 | 0.000 | 3 |
Rb2HgAu (mp-975176) | 0.0000 | 0.030 | 3 |
SnIrSe2 (mp-631308) | 0.0000 | 0.959 | 3 |
NaPrTl2 (mp-865112) | 0.0000 | 0.004 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0000 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
K3Si (mp-973528) | 0.0000 | 0.333 | 2 |
RbTl3 (mp-975198) | 0.0000 | 0.071 | 2 |
NaCd3 (mp-865077) | 0.0000 | 0.000 | 2 |
Ti3Al (mp-999027) | 0.0000 | 0.120 | 2 |
Ba3Np (mp-1076925) | 0.0000 | 0.681 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Tl_d Zn |
Final Energy/Atom-2.1593 eV |
Corrected Energy-8.6371 eV
Uncorrected energy = -8.6371 eV
Corrected energy = -8.6371 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)