material

MnO2

ID:

mp-25545

DOI:

10.17188/1200744


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
-1.779 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
4.12 g/cm3

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

Decomposes To
MnO2
Band Gap
1.574 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
C (mp-66) <1 1 0> <1 1 0> 0.001 288.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.003 272.1
Mg (mp-153) <1 1 1> <1 0 0> 0.004 272.1
Ni (mp-23) <1 1 0> <1 1 0> 0.010 192.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 136.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.016 272.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.023 272.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.028 136.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.032 288.6
Si (mp-149) <1 0 0> <1 0 0> 0.043 272.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.046 272.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.075 136.0
GaN (mp-804) <1 1 1> <1 0 0> 0.080 272.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.085 272.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.113 288.6
Ag (mp-124) <1 0 0> <1 0 0> 0.119 68.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.127 68.0
Ag (mp-124) <1 1 0> <1 1 0> 0.128 96.2
Ag (mp-124) <1 1 1> <1 1 1> 0.130 117.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.136 96.2
Al (mp-134) <1 0 0> <1 0 0> 0.137 272.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.138 117.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.140 68.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.150 96.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.153 117.8
Mg (mp-153) <1 0 1> <1 0 0> 0.188 204.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.198 288.6
Ge (mp-32) <1 0 0> <1 0 0> 0.205 68.0
Mg (mp-153) <1 0 0> <1 1 0> 0.207 288.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.214 272.1
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.216 288.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.217 288.6
Ge (mp-32) <1 1 0> <1 1 0> 0.220 96.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.239 272.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.256 288.6
AlN (mp-661) <1 0 1> <1 1 0> 0.271 288.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.286 68.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.306 272.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.307 96.2
CdS (mp-672) <1 0 0> <1 1 0> 0.333 288.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.334 136.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.343 68.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.351 192.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.363 204.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.368 96.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.380 192.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.410 192.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.434 68.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.481 204.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.498 96.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 58 58 0 0 0
58 145 58 0 0 0
58 58 145 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
9 -2.6 -2.6 0 0 0
-2.6 9 -2.6 0 0 0
-2.6 -2.6 9 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 13.7
Shear Modulus GV
61 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv
Final Energy/Atom
-7.0936 eV
Corrected Energy
-97.4648 eV
-97.4648 eV = -85.1231 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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User remarks:
  • origin unknown

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)