material

MnO2

ID:

mp-33009

DOI:

10.17188/1206460


Tags: Manganese(III) hydroxide oxide Manganite Manganese(III) oxide hydroxide

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
-1.779 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
4.92 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
Pnnm [58]
Hall
-P 2 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%)

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]
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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
27
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.0939 eV
Corrected Energy
-48.7342 eV
-48.7342 eV = -42.5633 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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ICSD IDs
  • 26754
  • 27789
User remarks:
  • ordering of disordered crystal

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)