Final Magnetic Moment0.149 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-3.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiNb3O6 + MgNb2O6 + Mg4Nb2O9 + MgTiO3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 343.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 343.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 218.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 218.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 280.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 249.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 155.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 208.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 280.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 280.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 311.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 218.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 249.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 155.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 249.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 280.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 199.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 298.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 280.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 298.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 280.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 124.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 124.7 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 208.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 280.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 218.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 280.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 280.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 155.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 218.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 280.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 93.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 218.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 280.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 280.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 99.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 218.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 249.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 155.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMn2F5 (mp-764317) | 0.4157 | 0.046 | 3 |
TiCrO3 (mp-769925) | 0.3387 | 0.119 | 3 |
Fe7(OF3)3 (mp-781010) | 0.4405 | 0.087 | 3 |
MgMn6O12 (mp-1003771) | 0.4261 | 0.088 | 3 |
NaMn2O4 (mp-1003736) | 0.4409 | 0.103 | 3 |
Mg2Ta2TiO8 (mvc-2355) | 0.2136 | 0.098 | 4 |
Mg2Ta2CoO8 (mvc-2663) | 0.2734 | 0.018 | 4 |
Mg2Ta2NiO8 (mvc-2668) | 0.2666 | 0.018 | 4 |
Mg2Nb2NiO8 (mvc-418) | 0.2845 | 0.071 | 4 |
Mg2Nb2MoO8 (mvc-399) | 0.2739 | 0.082 | 4 |
Ti5O9 (mp-748) | 0.5286 | 0.011 | 2 |
Ti4O7 (mp-12205) | 0.5054 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.5035 | 0.007 | 2 |
Ti6O11 (mp-680568) | 0.5256 | 0.012 | 2 |
Ti5O9 (mp-554715) | 0.5372 | 0.011 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.5377 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.5604 | 0.044 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.5465 | 0.041 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.5322 | 0.168 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.5751 | 0.070 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Nb_pv O |
Final Energy/Atom-8.0495 eV |
Corrected Energy-220.5232 eV
-220.5232 eV = -209.2866 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)