material

HgO

ID:

mp-1224

DOI:

10.17188/1188662


Tags: Montroydite Mercury oxide

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
Unknown
Formation Energy / Atom
-0.647 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
9.85 g/cm3

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

Decomposes To
Stable
Band Gap
1.187 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
Pnma [62]
Hall
-P 2ac 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]
BN (mp-984) <1 1 0> <1 0 1> 0.000 134.0
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.004 89.4
Te2W (mp-22693) <0 0 1> <0 1 0> 0.005 176.4
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.005 273.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.006 281.7
Te2W (mp-22693) <0 1 0> <1 0 1> 0.007 268.1
Mg (mp-153) <1 0 0> <0 0 1> 0.007 216.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.008 86.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.009 78.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.009 156.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.010 156.3
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.010 166.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 156.3
Au (mp-81) <1 1 0> <0 0 1> 0.012 173.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.013 65.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.013 234.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.014 195.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.015 234.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.019 278.9
BN (mp-984) <1 0 0> <1 0 1> 0.019 134.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.020 260.1
Si (mp-149) <1 1 1> <1 0 0> 0.020 156.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.021 156.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.022 156.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.023 205.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.023 205.2
C (mp-48) <0 0 1> <0 0 1> 0.023 173.4
Ge (mp-32) <1 1 0> <1 0 0> 0.027 234.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.028 89.4
PbSe (mp-2201) <1 0 0> <0 1 1> 0.028 232.7
C (mp-66) <1 0 0> <0 1 1> 0.028 265.9
GaN (mp-804) <0 0 1> <1 1 1> 0.029 205.2
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.029 199.4
PbSe (mp-2201) <1 1 0> <0 1 1> 0.030 166.2
GaP (mp-2490) <1 1 0> <0 1 1> 0.031 299.1
CaCO3 (mp-3953) <1 0 1> <0 1 1> 0.033 265.9
GaSb (mp-1156) <1 0 0> <0 1 1> 0.033 232.7
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.033 299.1
C (mp-66) <1 1 1> <1 0 0> 0.034 156.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.035 234.4
Cu (mp-30) <1 1 1> <1 0 0> 0.035 156.3
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.035 226.8
Al (mp-134) <1 1 0> <1 0 0> 0.036 117.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.038 130.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.038 346.8
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.038 232.4
CdSe (mp-2691) <1 0 0> <0 1 1> 0.038 232.7
ZnO (mp-2133) <1 1 0> <0 0 1> 0.038 151.7
GaSb (mp-1156) <1 1 0> <0 1 1> 0.040 166.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.040 156.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 21 13 0 0 0
21 96 15 0 0 0
13 15 28 0 0 0
0 0 0 5 0 0
0 0 0 0 7 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
57.2 -9 -21.8 0 0 0
-9 12.8 -2.6 0 0 0
-21.8 -2.6 47.4 0 0 0
0 0 0 195.6 0 0
0 0 0 0 134.3 0
0 0 0 0 0 92.1
Shear Modulus GV
11 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
24 GPa
Elastic Anisotropy
2.49
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.10 0.00 0.00
0.00 4.69 0.00
-0.00 -0.00 6.98
Dielectric Tensor εij (total)
6.49 0.00 -0.01
0.00 13.00 -0.06
-0.02 -0.06 9.85
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.59
Polycrystalline dielectric constant εpoly
(total)
9.78
Refractive Index n
2.36
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Hg
Final Energy/Atom
-2.9151 eV
Corrected Energy
-26.1301 eV
-26.1301 eV = -23.3209 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40316
  • 15890
  • 14124

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)