material

MnO2
ID:

mp-772598
DOI:

10.17188/1301375

Material Details

Final Magnetic Moment
6.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Ferri
Formation Energy / Atom
-1.798 eV

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

Energy Above Hull / Atom
0.013 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
3.83 g/cm3

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

Decomposes To
MnO2
Band Gap
1.592 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 229.8
AlN (mp-661) <0 0 1> <0 0 1> 96.4
AlN (mp-661) <1 0 0> <0 0 1> 140.8
AlN (mp-661) <1 1 0> <0 0 1> 133.4
AlN (mp-661) <1 1 1> <0 0 1> 252.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 96.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 207.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 51.9
AlN (mp-661) <1 0 1> <0 0 1> 163.1
GaAs (mp-2534) <1 1 0> <0 0 1> 237.2
GaAs (mp-2534) <1 1 1> <0 0 1> 229.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 348.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 200.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 267.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 66.7
GaAs (mp-2534) <1 0 0> <0 0 1> 237.2
GaN (mp-804) <1 0 0> <0 0 1> 259.4
GaN (mp-804) <0 0 1> <0 0 1> 118.6
GaN (mp-804) <1 0 1> <0 0 1> 244.6
GaN (mp-804) <1 1 0> <0 0 1> 289.1
GaN (mp-804) <1 1 1> <0 0 1> 222.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 22.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 192.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 326.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 237.2
SiO2 (mp-6930) <1 1 1> <1 0 1> 268.8
KCl (mp-23193) <1 0 0> <0 0 1> 296.5
KCl (mp-23193) <1 1 1> <0 0 1> 207.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 311.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 215.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 237.2
InAs (mp-20305) <1 0 0> <1 0 1> 268.8
InAs (mp-20305) <1 1 0> <0 0 1> 266.9
InAs (mp-20305) <1 1 1> <0 0 1> 66.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 237.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 237.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 229.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 118.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 118.6
CdS (mp-672) <1 0 0> <0 0 1> 170.5
CdS (mp-672) <1 0 1> <0 0 1> 155.7
LiF (mp-1138) <1 0 0> <0 0 1> 118.6
LiF (mp-1138) <1 1 1> <0 0 1> 29.7
CdS (mp-672) <0 0 1> <0 0 1> 140.8
CdS (mp-672) <1 1 0> <0 0 1> 355.8
CdS (mp-672) <1 1 1> <0 0 1> 303.9
LiF (mp-1138) <1 1 0> <0 0 1> 118.6
Te2W (mp-22693) <0 0 1> <0 0 1> 229.8
Te2W (mp-22693) <0 1 0> <0 0 1> 266.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
267 34 -4 2 0 0
34 267 -4 -2 0 0
-4 -4 1 0 0 0
2 -2 0 11 0 0
0 0 0 0 11 2
0 0 0 0 2 117
Compliance Tensor Sij (10-12Pa-1)
4.0 -0.3 13.2 -0.8 -0.0 0.0
-0.3 4.0 13.2 0.9 0.0 0.0
13.2 13.2 971.3 0.9 -0.1 0.0
-0.8 0.9 0.9 94.5 0.0 -0.0
-0.0 0.0 -0.1 0.0 94.5 -1.6
0.0 0.0 0.0 -0.0 -1.6 8.6
Shear Modulus GV
62 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
151.83
Poisson's Ratio
0.13

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3VO8 (mp-771844) 0.1135 0.095 3
Mn3CrO8 (mp-773365) 0.1211 0.058 3
Mn2CoO6 (mp-761501) 0.1249 0.027 3
Mn(CoO3)2 (mp-763057) 0.1223 0.025 3
TiMn3O8 (mp-771787) 0.0823 0.075 3
Ti2Mn3Cr3O16 (mp-771540) 0.5536 0.083 4
Mn3Cr3(WO8)2 (mp-778921) 0.5477 0.084 4
LiV3(OF3)2 (mp-766156) 0.5220 0.063 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5488 0.063 4
Mn3Cr3(SnO8)2 (mp-771095) 0.5715 0.082 4
CoO2 (mp-782689) 0.0684 0.018 2
CoO2 (mp-25476) 0.0760 0.020 2
CoO2 (mp-559382) 0.0892 0.021 2
CoO2 (mvc-12841) 0.0851 0.014 2
MnO2 (mp-25558) 0.0274 0.020 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
-7.1128 eV
Corrected Energy
-48.8474 eV
-48.8474 eV = -42.6765 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)