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 OrderingAFM |
Formation Energy / Atom-1.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 |
Band Gap0.458 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.001 | 118.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.002 | 155.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 155.0 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.004 | 199.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.005 | 71.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.007 | 199.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 0.009 | 214.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.011 | 116.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.014 | 72.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.018 | 129.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.029 | 51.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 0.031 | 214.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.035 | 93.0 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 0.035 | 199.1 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.044 | 147.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 0.045 | 55.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.046 | 213.6 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 0.056 | 199.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.057 | 159.3 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.058 | 206.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.059 | 311.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.060 | 116.2 |
WSe2 (mp-1821) | <1 0 1> | <0 1 1> | 0.062 | 204.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.063 | 215.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.066 | 206.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.072 | 189.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.073 | 51.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.073 | 143.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.079 | 38.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.081 | 119.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.081 | 142.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.081 | 311.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.083 | 189.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.086 | 118.7 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.086 | 74.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.088 | 38.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 0.089 | 199.1 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.092 | 118.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.092 | 148.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 0.100 | 294.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.102 | 200.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.108 | 111.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.115 | 48.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.117 | 155.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.119 | 213.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 0.120 | 130.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.133 | 133.8 |
GaTe (mp-542812) | <0 1 0> | <0 1 0> | 0.140 | 187.3 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 0.148 | 148.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.150 | 94.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
250 | 147 | 88 | 0 | 0 | 0 |
147 | 272 | 115 | 0 | 0 | 0 |
88 | 115 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 131 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 185 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -3.0 | -0.5 | 0 | 0 | 0.0 |
-3.0 | 5.8 | -1.1 | 0 | 0 | -0.0 |
-0.5 | -1.1 | 3.3 | 0 | 0 | -0.0 |
0 | 0 | 0 | 7.6 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0.0 | -0.0 | -0.0 | 0 | 0 | 5.4 |
Shear Modulus GV120 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR103 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH112 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy0.83 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr2CaI6 (mp-756798) | 0.2579 | 0.025 | 3 |
FeCoO4 (mp-761526) | 0.2915 | 0.528 | 3 |
UFeO4 (mp-540677) | 0.2903 | 0.360 | 3 |
Ba2SrI6 (mp-756624) | 0.2453 | 0.021 | 3 |
UCrO4 (mp-19587) | 0.2926 | 0.150 | 3 |
LiMnFeF6 (mp-555001) | 0.3779 | 0.003 | 4 |
LiFe7(O3F5)2 (mp-777195) | 0.3669 | 0.107 | 4 |
LiMnFeF6 (mp-566418) | 0.3229 | 0.000 | 4 |
LiMnFeF6 (mp-648400) | 0.3790 | 0.003 | 4 |
LiTiMnF6 (mp-556715) | 0.3210 | 0.027 | 4 |
Co2C (mp-22488) | 0.2470 | 0.108 | 2 |
MnO2 (mp-715432) | 0.2893 | 0.030 | 2 |
CaCl2 (mp-571642) | 0.2884 | 0.001 | 2 |
MnO2 (mp-703258) | 0.1093 | 0.030 | 2 |
YbBr2 (mp-571232) | 0.3018 | 0.001 | 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-7.1146 eV |
Corrected Energy-97.7175 eV
-97.7175 eV = -85.3758 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 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)