material

MnO2

ID:

mp-34134

DOI:

10.17188/1206723


Material Details

Final Magnetic Moment
2.998 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
-1.798 eV

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

Energy Above Hull / Atom
0.012 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
3.09 g/cm3

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

Decomposes To
MnO2
Band Gap
1.865 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 ↑ ↓

  • 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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
Ge (mp-32) <1 1 1> <0 0 1> 0.001 230.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 66.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 66.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.013 221.2
Si (mp-149) <1 1 1> <0 0 1> 0.014 52.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.017 289.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.017 52.0
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.020 279.0
C (mp-66) <1 0 0> <0 0 1> 0.021 141.2
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.024 288.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.025 230.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.032 191.6
TiO2 (mp-390) <1 0 0> <1 1 1> 0.036 288.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.037 312.1
GaN (mp-804) <1 1 0> <1 1 0> 0.040 287.4
C (mp-66) <1 1 1> <0 0 1> 0.041 22.3
BN (mp-984) <1 1 1> <0 0 1> 0.041 237.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.045 230.4
InP (mp-20351) <1 1 1> <0 0 1> 0.045 185.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.047 185.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.054 230.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.055 22.3
Ag (mp-124) <1 1 1> <0 0 1> 0.055 29.7
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.058 279.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.059 141.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.059 95.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.060 230.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.061 185.8
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.063 279.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.065 279.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.067 52.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.068 66.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.076 279.0
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.081 275.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.082 191.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.085 66.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.095 319.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.097 52.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.098 185.8
AlN (mp-661) <1 0 0> <1 0 0> 0.117 110.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.128 52.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.133 356.7
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.135 276.5
Au (mp-81) <1 1 1> <0 0 1> 0.143 29.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.155 230.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.155 96.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.160 191.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.166 276.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.169 223.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
270 42 5 -0 -0 0
42 270 5 0 0 0
5 5 10 0 -0 0
-0 0 0 2 0 0
-0 0 -0 0 2 -0
0 0 0 0 -0 114
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.6 -1.7 0.5 0 0
-0.6 3.8 -1.7 -0.5 0 0
-1.7 -1.7 104.7 0 0 0
0.5 -0.5 0 446.9 0 0
0 0 0 0 446.9 1.1
0 0 0 0 1.1 8.7
Shear Modulus GV
57 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
61.88
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv O
Final Energy/Atom
-7.1134 eV
Corrected Energy
-24.4256 eV
-24.4256 eV = -21.3402 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)