Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnO2 + Li2TeO3 + Mn3O4 |
Band Gap0.467 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 204.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 68.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 283.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 111.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 323.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 111.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 283.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 258.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 64.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 323.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 94.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 323.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 131.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 94.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 194.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 258.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 223.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.5 |
BN (mp-984) | <1 0 1> | <1 1 0> | 258.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 136.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 283.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 111.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 68.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 94.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 323.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 94.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 194.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 273.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 258.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 204.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 262.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 273.0 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 283.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 323.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 136.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 136.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 136.5 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.3537 | 0.031 | 3 |
CaMn2O4 (mvc-5764) | 0.3466 | 0.122 | 3 |
Ca(WO2)2 (mvc-10243) | 0.3029 | 0.458 | 3 |
CaMn2O4 (mvc-10378) | 0.3091 | 0.628 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2986 | 0.499 | 3 |
Li4Fe5Sb3O16 (mp-770140) | 0.2521 | 0.040 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.2468 | 0.724 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.2144 | 0.112 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2508 | 0.230 | 4 |
Li4Fe3Sb5O16 (mp-769870) | 0.2382 | 0.046 | 4 |
Fe3O4 (mp-715491) | 0.5571 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.5389 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4914 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5651 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.5237 | 0.060 | 2 |
Li4V3Cu3(SbO8)2 (mp-771539) | 0.2405 | 0.078 | 5 |
Li4Mn3Nb2Cu3O16 (mp-771452) | 0.2398 | 0.062 | 5 |
Li4Mn3Nb2Co3O16 (mp-763519) | 0.2221 | 0.349 | 5 |
Li4Ti3Cu3(TeO8)2 (mp-758259) | 0.2347 | 0.073 | 5 |
Li4Ti3Cr3(TeO8)2 (mp-765754) | 0.1866 | 0.073 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sn_d Te O |
Final Energy/Atom-6.1667 eV |
Corrected Energy-377.8908 eV
-377.8908 eV = -345.3324 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.0851 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)