material

MnO2
ID:

mp-510408
DOI:

10.17188/1262915

Tags: Pyrolusite Manganese oxide (1/2) Manganese(IV) oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-1.791 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.030 eV

The 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.

Density
4.94 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MnO2
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P42/mnm [136]
Hall
-P 4n 2n
Point Group
mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 393 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.718 158.6
TbScO3 (mp-31119) <0 0 1> <1 0 1> -0.593 95.0
InAs (mp-20305) <1 1 1> <0 0 1> -0.574 198.2
ZnTe (mp-2176) <1 1 1> <0 0 1> -0.571 198.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> -0.544 118.9
ZnO (mp-2133) <0 0 1> <0 0 1> -0.538 198.2
CdSe (mp-2691) <1 1 1> <0 0 1> -0.493 198.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> -0.477 118.9
GaSb (mp-1156) <1 1 1> <0 0 1> -0.461 198.2
LiNbO3 (mp-3731) <1 0 1> <1 0 1> -0.433 308.8
PbSe (mp-2201) <1 1 1> <0 0 1> -0.415 198.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> -0.307 308.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> -0.298 166.3
NdGaO3 (mp-3196) <0 1 1> <1 0 1> -0.276 261.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> -0.258 71.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> -0.249 213.8
CeO2 (mp-20194) <1 0 0> <1 0 1> -0.246 118.8
Si (mp-149) <1 0 0> <1 0 1> -0.238 118.8
AlN (mp-661) <0 0 1> <1 0 1> -0.194 118.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> -0.186 237.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> -0.182 213.8
TiO2 (mp-390) <1 1 0> <1 0 1> -0.172 213.8
AlN (mp-661) <1 1 1> <1 0 1> -0.158 142.5
AlN (mp-661) <1 1 0> <1 0 1> -0.155 190.0
LaAlO3 (mp-2920) <1 0 0> <1 0 1> -0.126 71.3
GaTe (mp-542812) <0 1 0> <1 0 1> -0.121 190.0
LiTaO3 (mp-3666) <1 0 1> <1 0 1> -0.094 308.8
CdWO4 (mp-19387) <1 0 0> <1 0 1> -0.088 95.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> -0.056 213.8
CaF2 (mp-2741) <1 1 1> <1 0 1> -0.055 213.8
ZnO (mp-2133) <1 1 0> <1 0 1> -0.054 118.8
SiC (mp-7631) <1 1 1> <1 0 1> -0.046 166.3
SiC (mp-7631) <1 1 0> <1 0 1> -0.033 166.3
SiC (mp-11714) <1 1 0> <1 0 1> -0.025 166.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> -0.018 356.3
TiO2 (mp-2657) <1 0 1> <1 0 1> -0.013 308.8
YAlO3 (mp-3792) <0 0 1> <1 0 1> -0.006 142.5
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.001 138.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.006 196.3
Au (mp-81) <1 0 0> <1 0 0> 0.009 52.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.011 39.6
CdS (mp-672) <1 0 0> <1 0 1> 0.013 142.5
Ag (mp-124) <1 0 0> <1 0 0> 0.014 52.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.015 209.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.016 257.7
Ni (mp-23) <1 0 0> <0 0 1> 0.028 99.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.032 117.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.033 130.9
GaP (mp-2490) <1 1 1> <1 0 1> 0.033 213.8
C (mp-48) <1 0 0> <1 0 0> 0.036 209.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-690470) 0.0568 0.027 3
LiV2F6 (mp-559701) 0.0896 0.000 3
Ga2TeO6 (mp-28931) 0.1034 0.000 3
FeSbO4 (mp-675127) 0.0845 0.000 3
Mg(BiO3)2 (mp-28447) 0.1106 0.000 3
Ta2CrNO5 (mp-782717) 0.2305 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2475 0.005 4
LiV3(OF3)2 (mp-868491) 0.2396 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2449 0.022 4
Ta2CrNO5 (mp-849504) 0.2258 0.065 4
MnO2 (mp-714975) 0.0300 0.030 2
NiF2 (mp-559798) 0.0403 0.000 2
IrCl2 (mp-862845) 0.0300 0.475 2
ZnF2 (mp-1873) 0.0384 0.000 2
HfO2 (mp-776532) 0.0337 0.025 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.molcata.2009.03.035
Birnessite (-MnO2) was synthesized according to a method described by McKenzie [33], which involves reducing boiling KMnO4 by slowly adding concentrated HCl. The precipitate was washed by means of re [...]
10.1007/s10854-016-4606-2
All chemicals were obtained commercially and used as received without further purification. The pure MnO2 was synthesized by a typical hydrothermal synthesis. 0.6mmol of MnCl24H2O and 1.8mmol of KM [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MnO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.1147 eV
Corrected Energy
-97.5448 eV
Uncorrected energy = -85.3768 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV Corrected energy = -97.5448 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73716
  • 643197
  • 20229
  • 643186
  • 246888
  • 56006
  • 393
  • 643187
Submitted by
User remarks:
  • Manganese(IV) oxide - beta
  • Pyrolusite

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)