material

MnO2

ID:

mp-19326

DOI:

10.17188/1194246


Tags: Manganese(III) oxide hydroxide Manganese(IV) oxide - gamma Manganese oxide - gamma Manganese oxide hydroxide (1/1.5/0.5) Ramsdellite Groutellite Manganese(IV) oxide Hydrogen manganese(III) oxide Groutite

Material Details

Final Magnetic Moment
12.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.803 eV

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

Energy Above Hull / Atom
0.008 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
4.51 g/cm3

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

Decomposes To
MnO2
Band Gap
1.000 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 1 0> <1 0 1> 0.000 182.9
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.004 248.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.010 54.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.011 258.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.012 95.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.014 95.4
Ni (mp-23) <1 1 1> <0 0 1> 0.015 340.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.016 299.8
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.016 215.2
Au (mp-81) <1 0 0> <1 0 0> 0.016 87.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.023 258.1
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.025 215.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.026 95.4
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.027 215.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.028 258.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.031 218.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.035 51.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.035 218.0
PbS (mp-21276) <1 1 0> <0 1 1> 0.036 153.7
C (mp-48) <1 0 1> <1 1 1> 0.037 160.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.037 218.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.038 43.7
Ag (mp-124) <1 0 0> <1 0 0> 0.039 87.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.039 327.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.041 43.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.047 43.7
PbSe (mp-2201) <1 1 0> <0 1 1> 0.050 276.6
C (mp-48) <1 0 0> <0 0 1> 0.051 136.3
Cu (mp-30) <1 1 0> <0 1 1> 0.052 92.2
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.055 154.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.058 174.6
Au (mp-81) <1 1 1> <0 0 1> 0.059 272.5
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.061 213.6
Ag (mp-124) <1 1 1> <0 0 1> 0.065 272.5
GaSb (mp-1156) <1 1 0> <0 1 1> 0.067 276.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.068 182.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.068 154.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.075 258.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.076 313.4
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.083 228.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.083 313.4
CdSe (mp-2691) <1 1 0> <0 1 1> 0.086 276.6
Al (mp-134) <1 1 1> <1 0 1> 0.086 228.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.087 95.4
CsI (mp-614603) <1 0 0> <1 1 0> 0.091 309.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.092 182.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.095 154.9
InP (mp-20351) <1 0 0> <1 0 0> 0.098 174.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.106 309.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.108 305.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 77 61 0 0 0
77 138 51 0 0 0
61 51 333 0 0 0
0 0 0 105 0 0
0 0 0 0 64 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
12.3 -6.4 -1.3 0 0 0
-6.4 11 -0.5 0 0 0
-1.3 -0.5 3.3 0 0 0
0 0 0 9.5 0 0
0 0 0 0 15.6 0
0 0 0 0 0 14.3
Shear Modulus GV
75 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.35 -0.00 -0.00
0.00 6.77 -0.02
0.00 0.02 12.29
Dielectric Tensor εij (total)
18.76 -0.00 -0.01
0.00 9.77 -0.00
-0.00 0.04 23.43
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.14
Polycrystalline dielectric constant εpoly
(total)
17.32
Refractive Index n
3.18
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv
Final Energy/Atom
-7.1175 eV
Corrected Energy
-97.7522 eV
-97.7522 eV = -85.4105 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24034
  • 30659
  • 20228
  • 171867
  • 54114
  • 43000
  • 653914
  • 78331
  • 171866

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)