Final Magnetic Moment3.000 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-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 |
Band Gap1.469 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 288.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.003 | 272.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.004 | 272.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.010 | 192.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.011 | 136.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.016 | 272.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.023 | 272.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.028 | 136.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.032 | 288.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.043 | 272.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.046 | 272.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.075 | 136.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.080 | 272.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.085 | 272.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.113 | 288.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.119 | 68.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.127 | 68.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.128 | 96.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.130 | 117.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.136 | 96.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.137 | 272.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.138 | 117.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.140 | 68.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.150 | 96.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.153 | 117.8 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.188 | 204.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.198 | 288.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.205 | 68.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.207 | 288.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.214 | 272.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.216 | 288.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.217 | 288.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.220 | 96.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.239 | 272.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.256 | 288.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.271 | 288.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.286 | 68.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.306 | 272.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.307 | 96.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.333 | 288.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.334 | 136.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.343 | 68.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.351 | 192.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.363 | 204.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.368 | 96.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.380 | 192.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.410 | 192.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.434 | 68.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.481 | 204.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.498 | 96.2 |
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 |
---|---|---|---|
Mn5Cr3O16 (mp-771053) | 0.0366 | 0.115 | 3 |
Mn15NiO32 (mp-853227) | 0.0624 | 0.047 | 3 |
Mn2CrO6 (mp-775006) | 0.0663 | 0.085 | 3 |
Mn3CrO8 (mp-773946) | 0.0428 | 0.074 | 3 |
Mn15CrO32 (mp-771190) | 0.0614 | 0.049 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5453 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5658 | 0.098 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5609 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5021 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5662 | 0.059 | 4 |
CuO2 (mp-704301) | 0.0205 | 0.172 | 2 |
VO2 (mp-25622) | 0.0266 | 0.268 | 2 |
MnO2 (mvc-12120) | 0.0115 | 0.033 | 2 |
CoO2 (mp-540000) | 0.0200 | 0.057 | 2 |
CoO2 (mvc-11583) | 0.0400 | 0.057 | 2 |
Explore more synthesis descriptions for materials of composition MnO2.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.1115 eV |
Corrected Energy-97.6802 eV
-97.6802 eV = -85.3385 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 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)