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-1.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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 Gap1.489 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 76.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 131.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 132.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 228.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 127.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 117.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 132.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 131.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 180.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 127.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 115.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 234.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 322.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 220.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 220.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 180.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 180.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 213.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 127.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 308.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 264.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 127.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 177.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 1> | 115.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 117.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 117.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 29.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 141.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.11 | 0.00 | 0.00 |
0.00 | 9.11 | 0.00 |
0.00 | 0.00 | 2.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.72 | 0.00 | 0.00 |
0.00 | 18.72 | -0.00 |
0.00 | -0.00 | 2.81 |
Polycrystalline dielectric constant
εpoly∞
6.96
|
Polycrystalline dielectric constant
εpoly
13.42
|
Refractive Index n2.64 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3VO8 (mp-771844) | 0.0929 | 0.133 | 3 |
Mn3CrO8 (mp-773365) | 0.0977 | 0.057 | 3 |
Mn2CoO6 (mp-761501) | 0.1183 | 0.021 | 3 |
Mn(CoO3)2 (mp-763057) | 0.1121 | 0.065 | 3 |
TiMn3O8 (mp-771787) | 0.0655 | 0.075 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5485 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5446 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5154 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5470 | 0.082 | 4 |
Mn3Cr3(SnO8)2 (mp-771095) | 0.5687 | 0.083 | 4 |
MnO2 (mp-772598) | 0.0274 | 0.188 | 2 |
CoO2 (mp-25476) | 0.0577 | 0.008 | 2 |
FeO2 (mvc-13111) | 0.0770 | 0.613 | 2 |
CoO2 (mp-559382) | 0.0719 | 0.008 | 2 |
CoO2 (mvc-12841) | 0.0690 | 0.008 | 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-7.1247 eV |
Corrected Energy-24.4596 eV
-24.4596 eV = -21.3742 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 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)