Final Magnetic Moment0.452 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-3.151 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density6.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2O3 + MgTa2O6 + Mg4Ta2O9 + Ta |
Band Gap0.024 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.
Apply Gaussian smoothing:
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) | <0 0 1> | <1 0 0> | 346.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 200.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 220.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 251.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 283.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 283.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 200.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 283.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 220.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 314.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 283.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 157.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 220.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 157.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 251.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 200.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 283.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 94.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 125.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 119.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 283.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 283.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 283.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 220.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 283.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 125.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 283.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 220.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 157.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 251.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 220.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 157.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 100.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 220.3 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 125.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 100.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 157.4 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 157.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 94.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn2F5 (mp-764317) | 0.4026 | 0.046 | 3 |
TiCrO3 (mp-769925) | 0.3639 | 0.119 | 3 |
Li3VF6 (mp-763439) | 0.3869 | 0.037 | 3 |
Nb2Zn3O8 (mp-18575) | 0.3443 | 0.023 | 3 |
Fe7(OF3)3 (mp-781010) | 0.3877 | 0.087 | 3 |
Mg2Ta2CoO8 (mvc-2663) | 0.1692 | 0.018 | 4 |
Mg2Ta2VO8 (mvc-2667) | 0.1911 | 0.006 | 4 |
Mg2Ta2FeO8 (mvc-2664) | 0.1932 | 0.007 | 4 |
Mg2Ta2NiO8 (mvc-2668) | 0.1661 | 0.018 | 4 |
Mg2Nb2MoO8 (mvc-399) | 0.1689 | 0.082 | 4 |
V5O9 (mp-714932) | 0.4544 | 0.017 | 2 |
Ti4O7 (mp-12205) | 0.4490 | 0.005 | 2 |
V5O9 (mp-558587) | 0.4801 | 0.008 | 2 |
Ti4O7 (mp-558097) | 0.4466 | 0.005 | 2 |
Ti6O11 (mp-680568) | 0.4784 | 0.012 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.4497 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.4440 | 0.046 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.4609 | 0.041 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4892 | 0.208 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4571 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ta_pv Ti_pv O |
Final Energy/Atom-8.4416 eV |
Corrected Energy-230.7173 eV
-230.7173 eV = -219.4807 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)