material

MnO2

ID:

mp-19395

DOI:

10.17188/1194402


Tags: Manganese(IV) oxide - alpha

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
-1.811 eV

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

Energy Above Hull / Atom
0.000 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
4.00 g/cm3

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

Decomposes To
Stable
Band Gap
1.095 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 98.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 197.0
AlN (mp-661) <0 0 1> <1 1 0> 0.008 287.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.019 197.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.055 197.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.059 106.7
BN (mp-984) <1 1 0> <1 0 0> 0.062 232.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.070 164.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.070 116.3
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.082 328.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.086 287.8
C (mp-66) <1 0 0> <1 0 1> 0.094 102.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.108 197.0
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.115 213.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.116 123.3
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.116 123.3
BN (mp-984) <0 0 1> <1 0 0> 0.123 87.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.129 261.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.133 87.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.135 261.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.135 205.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.141 87.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.144 197.0
Ag (mp-124) <1 1 1> <0 0 1> 0.146 295.5
C (mp-66) <1 1 1> <1 0 0> 0.150 87.2
CdS (mp-672) <1 0 1> <1 0 0> 0.158 232.5
Cu (mp-30) <1 1 0> <1 0 0> 0.162 261.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.165 319.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.166 232.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.170 328.9
C (mp-48) <0 0 1> <1 1 0> 0.173 246.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.176 197.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.177 123.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.184 328.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.188 203.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.195 319.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.199 319.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.202 319.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.203 348.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.204 58.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.207 319.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.207 41.1
CdS (mp-672) <1 1 1> <1 1 0> 0.217 205.5
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.218 123.3
Au (mp-81) <1 1 1> <0 0 1> 0.228 295.5
CdSe (mp-2691) <1 1 1> <1 0 0> 0.232 261.6
AlN (mp-661) <1 0 0> <1 0 0> 0.247 261.6
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.262 232.5
GaSb (mp-1156) <1 1 1> <1 0 0> 0.266 261.6
C (mp-48) <1 0 1> <1 0 0> 0.282 203.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 57 57 0 -0 0
57 122 107 -16 0 0
57 107 122 16 0 0
0 -16 16 34 -0 -0
-0 0 0 -0 74 0
0 0 0 -0 0 74
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -0.9 0 0 0
-0.9 32796.1 -32791.2 31233.6 0 0
-0.9 -32791.2 32796.1 -31233.6 0 0
0 31233.6 -31233.6 29777.5 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
58 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
9288.94
Poisson's Ratio
0.38

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.95 -0.00 0.41
-0.00 7.97 0.00
0.41 0.00 8.05
Dielectric Tensor εij (total)
16.28 -0.00 0.66
-0.00 13.03 -0.00
0.66 -0.00 13.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.66
Polycrystalline dielectric constant εpoly
(total)
14.16
Refractive Index n
2.94
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
80
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: O Mn_pv
Final Energy/Atom
-7.1255 eV
Corrected Energy
-97.8480 eV
-97.8480 eV = -85.5063 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
  • 20227

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)