Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-3.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaAlO4 |
Band Gap3.275 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 235.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 130.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 130.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 130.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 325.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 167.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 150.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 257.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 205.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 173.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 205.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 176.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 195.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 150.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 234.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 238.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 257.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 312.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 273.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 205.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 205.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 257.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 238.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 273.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 225.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 257.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 294.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 225.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 294.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 195.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 257.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 195.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 225.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 195.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 294.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 225.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 205.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 173.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 216.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 238.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 176.7 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 205.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 279.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 334.9 |
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 |
---|---|---|---|
LiMnFeF6 (mp-566418) | 0.2302 | 0.000 | 4 |
LiMnFeF6 (mp-555001) | 0.2456 | 0.000 | 4 |
LiMnGaF6 (mp-558902) | 0.2665 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.2215 | 0.024 | 4 |
LiV2OF5 (mp-765048) | 0.2671 | 0.045 | 4 |
Fe2N (mp-21476) | 0.3203 | 0.052 | 2 |
YbBr2 (mp-571232) | 0.3402 | 0.000 | 2 |
CaCl2 (mp-571642) | 0.3051 | 0.001 | 2 |
SiO2 (mp-32667) | 0.2864 | 0.243 | 2 |
Fe2N (mp-684744) | 0.3369 | 0.052 | 2 |
TaFeO4 (mp-769895) | 0.1517 | 0.031 | 3 |
AlTeO4 (mp-752394) | 0.1515 | 0.056 | 3 |
NaScCl4 (mp-29432) | 0.1582 | 0.000 | 3 |
NbVO4 (mp-772403) | 0.1582 | 0.009 | 3 |
NbCrO4 (mp-772660) | 0.1261 | 0.011 | 3 |
LaMnZnFeO6 (mvc-8951) | 0.7338 | 0.082 | 5 |
SrLaMnRuO6 (mp-39239) | 0.6381 | 0.000 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7097 | 0.059 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7056 | 0.080 | 5 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.6778 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points9 |
U Values-- |
PseudopotentialsVASP PAW: O Al Ta_pv |
Final Energy/Atom-8.8231 eV |
Corrected Energy-222.9915 eV
-222.9915 eV = -211.7548 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)