material

MnO2
ID:

mp-33009
DOI:

10.17188/1206460

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase Manganite

Material Details

Final Magnetic Moment
5.997 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.779 eV

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

Energy Above Hull / Atom
0.032 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
4.97 g/cm3

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

Decomposes To
MnO2
Band Gap
0.082 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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.

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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]
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 -0.5 0 0 0
-3 5.8 -1.1 0 0 0
-0.5 -1.1 3.3 0 0 0
0 0 0 7.6 0 0
0 0 0 0 9.3 0
0 0 0 0 0 5.4
Shear Modulus GV
120 GPa
Bulk Modulus KV
176 GPa
Shear Modulus GR
103 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.83
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2CaI6 (mp-756798) 0.2579 0.024 3
FeCoO4 (mp-761526) 0.2915 0.108 3
UFeO4 (mp-540677) 0.2903 0.026 3
Ba2SrI6 (mp-756624) 0.2453 0.021 3
UCrO4 (mp-19587) 0.2926 0.000 3
LiMnFeF6 (mp-555001) 0.3779 0.000 4
LiFe7(O3F5)2 (mp-777195) 0.3669 0.091 4
LiMnFeF6 (mp-566418) 0.3229 0.000 4
LiMnFeF6 (mp-648400) 0.3790 0.000 4
LiTiMnF6 (mp-556715) 0.3210 0.024 4
Co2C (mp-22488) 0.2470 0.110 2
MnO2 (mp-715432) 0.2893 0.037 2
CaCl2 (mp-571642) 0.2884 0.001 2
MnO2 (mp-703258) 0.1093 0.032 2
YbBr2 (mp-571232) 0.3018 0.001 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

10.1007/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 [...]
10.1007/s10854-016-5538-6
All the chemical reagents were of analytical purity and used without any further purification. Nest-like MnO2 hollow nanospheres were prepared via a facile hydrothermal process as follows. An amount o [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MnO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

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
-7.0811 eV
Corrected Energy
-48.6576 eV
-48.6576 eV = -42.4868 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27456
  • 26754
Submitted by
User remarks:
  • High pressure experimental phase
  • Manganite
  • Manganese(III) oxide hydroxide

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)