Final Magnetic Moment4.019 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-2.797 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg4Nb2O9 + MgNb2O6 + Mo + MoO2 |
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 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 207.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 160.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 156.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 128.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 160.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 321.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 257.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 289.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 353.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 289.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 224.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 160.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 160.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 224.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 192.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 128.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 207.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 289.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 121.6 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 121.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 289.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 217.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 103.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 321.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 257.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 96.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 160.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 243.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 321.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 160.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 160.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 160.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 234.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 103.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 128.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 353.4 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 289.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 321.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 289.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 160.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 321.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 289.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 224.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 321.2 |
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 |
---|---|---|---|
TiCrO3 (mp-769925) | 0.3714 | 0.119 | 3 |
Li3CuF6 (mp-759234) | 0.3917 | 0.027 | 3 |
Li3VF6 (mp-763439) | 0.3719 | 0.037 | 3 |
Nb2Zn3O8 (mp-18575) | 0.2901 | 0.023 | 3 |
Li3FeF6 (mp-776684) | 0.4021 | 0.178 | 3 |
Mg2Ta2TiO8 (mvc-2355) | 0.1689 | 0.098 | 4 |
Mg2Ta2CoO8 (mvc-2663) | 0.1900 | 0.018 | 4 |
Mg2Ta2VO8 (mvc-2667) | 0.1828 | 0.006 | 4 |
Mg2Ta2FeO8 (mvc-2664) | 0.1973 | 0.007 | 4 |
Mg2Ta2NiO8 (mvc-2668) | 0.2000 | 0.018 | 4 |
V3O5 (mp-622497) | 0.4872 | 0.004 | 2 |
V5O9 (mp-714932) | 0.4715 | 0.017 | 2 |
Ti4O7 (mp-12205) | 0.4840 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.4813 | 0.005 | 2 |
V5O9 (mp-704305) | 0.4919 | 0.008 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.4334 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.4140 | 0.046 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.4676 | 0.041 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.4628 | 0.208 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4502 | 0.075 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Nb_pv Mo_pv O |
Final Energy/Atom-7.7723 eV |
Corrected Energy-220.3791 eV
-220.3791 eV = -202.0805 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.0620 eV (MP Advanced 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)