Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density7.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2MnO6 + ZnO |
Band Gap1.912 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 127.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 127.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 286.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 254.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 286.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 286.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 218.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 254.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 159.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 121.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 121.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 318.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 286.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 222.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 286.2 |
Al (mp-134) | <1 0 0> | <1 0 1> | 243.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.0 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 160.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 117.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 254.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 349.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 349.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 286.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 190.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 243.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 286.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 286.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 254.4 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 254.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 160.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 243.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 254.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 349.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 209.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 218.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 127.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 104.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 222.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 109.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 209.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 159.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 254.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 127.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 209.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 349.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 104.6 |
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 |
---|---|---|---|
Li7Nb8O24 (mp-686041) | 0.4181 | 0.031 | 3 |
Zn2Bi3O8 (mvc-14742) | 0.4170 | 0.124 | 3 |
Nb2Zn3O8 (mp-18575) | 0.2071 | 0.023 | 3 |
Li2FeF4 (mp-777471) | 0.4158 | 0.414 | 3 |
Li2Fe3F8 (mp-776754) | 0.4144 | 0.026 | 3 |
Ta2MnZn2O8 (mvc-12121) | 0.0572 | 0.017 | 4 |
Ta2VZn2O8 (mvc-2633) | 0.0906 | 0.028 | 4 |
Ta2Zn2FeO8 (mvc-2645) | 0.1248 | 0.022 | 4 |
Ta2Zn2CoO8 (mvc-2669) | 0.1445 | 0.024 | 4 |
Nb2VZn2O8 (mvc-423) | 0.1211 | 0.022 | 4 |
V5O9 (mp-714932) | 0.3435 | 0.017 | 2 |
V6O11 (mp-510127) | 0.3875 | 0.013 | 2 |
V5O9 (mp-558587) | 0.3957 | 0.008 | 2 |
V7O13 (mp-715598) | 0.3966 | 0.143 | 2 |
V5O9 (mp-704305) | 0.3393 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.3468 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.3361 | 0.046 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.3756 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.3493 | 0.208 | 5 |
Li4NbCr(WO6)2 (mp-769739) | 0.3704 | 0.023 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ta_pv Mn_pv Zn O |
Final Energy/Atom-7.8966 eV |
Corrected Energy-219.9107 eV
-219.9107 eV = -205.3123 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)