material

HgO2

ID:

mp-557266

DOI:

10.17188/1269765


Tags: Mercury peroxide - beta, HT

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.425 eV

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

Energy Above Hull / Atom
0.006 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
8.05 g/cm3

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

Decomposes To
HgO + O2
Band Gap
0.288 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
Pbca [61]
Hall
-P 2ac 2ab
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]
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.007 248.0
CdTe (mp-406) <1 0 0> <1 1 1> 0.010 175.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.011 117.3
Au (mp-81) <1 0 0> <1 0 0> 0.014 156.4
InSb (mp-20012) <1 0 0> <1 1 1> 0.014 175.3
Ag (mp-124) <1 0 0> <1 0 0> 0.015 156.4
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.016 303.9
AlN (mp-661) <1 0 1> <0 0 1> 0.016 213.6
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.019 175.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.021 39.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.023 156.4
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.024 303.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.025 156.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.028 39.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.028 39.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.031 99.2
Cu (mp-30) <1 1 1> <1 1 1> 0.031 292.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.034 39.1
ZnO (mp-2133) <1 1 1> <0 1 1> 0.035 347.3
BN (mp-984) <1 1 1> <1 0 0> 0.037 273.6
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.037 175.3
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.037 303.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.041 274.7
C (mp-48) <1 1 1> <0 1 1> 0.042 303.9
BN (mp-984) <1 0 1> <1 0 1> 0.042 99.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.043 312.7
CdS (mp-672) <1 1 1> <0 1 1> 0.047 260.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.052 198.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.059 39.1
TiO2 (mp-390) <1 1 0> <0 1 1> 0.060 260.5
WS2 (mp-224) <1 0 1> <1 1 1> 0.060 233.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.062 175.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.065 312.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.075 39.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.076 273.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.076 152.6
InP (mp-20351) <1 0 0> <1 0 0> 0.078 312.7
Al (mp-134) <1 1 1> <1 0 1> 0.078 198.4
Ni (mp-23) <1 1 0> <0 1 1> 0.078 86.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.081 248.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.081 39.1
GaN (mp-804) <1 1 1> <1 0 0> 0.082 156.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.083 305.2
Te2W (mp-22693) <1 0 1> <1 0 1> 0.084 99.2
AlN (mp-661) <1 1 1> <1 0 1> 0.085 198.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.086 305.2
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.086 198.4
PbS (mp-21276) <1 1 0> <0 1 1> 0.086 260.5
C (mp-48) <0 0 1> <1 0 1> 0.089 148.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.090 248.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 8 49 0 0 0
8 46 48 0 0 0
49 48 197 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
28.1 2.9 -7.7 0 0 0
2.9 29.6 -7.9 0 0 0
-7.7 -7.9 8.9 0 0 0
0 0 0 74.4 0 0
0 0 0 0 77.8 0
0 0 0 0 0 162.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
4.22
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.97 -0.00 0.00
0.00 5.01 -0.00
-0.00 0.00 5.13
Dielectric Tensor εij (total)
11.11 -0.00 -0.01
-0.00 11.62 -0.02
-0.01 -0.02 11.17
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.37
Polycrystalline dielectric constant εpoly
(total)
11.30
Refractive Index n
2.52
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Hg O
Final Energy/Atom
-3.3482 eV
Corrected Energy
-45.7969 eV
-45.7969 eV = -40.1785 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24774

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)