material

CuHgO2

ID:

mp-772856

DOI:

10.17188/1301512


Material Details

Final Magnetic Moment
0.537 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.743 eV

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

Energy Above Hull / Atom
0.057 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
8.52 g/cm3

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

Decomposes To
HgO + CuO
Band Gap
0.000 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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 1> <0 1 0> 0.002 270.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 164.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.004 125.7
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.007 300.1
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.012 300.1
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.012 232.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.012 215.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.014 127.9
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.016 222.3
C (mp-66) <1 0 0> <1 1 0> 0.016 127.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.017 287.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.018 127.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.018 125.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.020 85.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.021 35.9
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.023 127.9
AlN (mp-661) <1 1 0> <0 0 1> 0.024 82.2
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.027 158.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.027 102.7
Si (mp-149) <1 1 0> <1 1 1> 0.029 300.1
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.031 300.1
CdS (mp-672) <1 0 0> <0 0 1> 0.033 143.8
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.035 123.2
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.039 349.1
GaP (mp-2490) <1 1 0> <1 1 1> 0.040 300.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.045 41.1
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.046 285.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.047 127.9
InP (mp-20351) <1 0 0> <1 0 0> 0.049 35.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.050 317.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.051 71.8
DyScO3 (mp-31120) <1 1 1> <1 0 -1> 0.051 285.3
Mg (mp-153) <0 0 1> <0 0 1> 0.052 164.3
CdS (mp-672) <0 0 1> <1 0 -1> 0.054 153.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.055 143.8
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.057 300.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.057 225.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.058 215.5
InP (mp-20351) <1 1 1> <1 0 -1> 0.059 307.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.059 323.3
Al (mp-134) <1 1 0> <0 0 1> 0.060 205.4
CdS (mp-672) <1 0 1> <0 1 1> 0.061 131.3
Ni (mp-23) <1 1 0> <0 0 1> 0.061 102.7
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.064 270.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.064 267.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.065 127.9
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.066 161.7
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.066 43.9
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.068 218.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.070 205.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 16 29 0 2 0
16 183 40 0 8 0
29 40 143 0 16 0
0 0 0 20 0 -0
2 8 16 0 10 0
0 0 0 -0 0 3
Compliance Tensor Sij (10-12Pa-1)
39.9 -2 -8.4 0 7.1 0
-2 6 -1 0 -2.7 0
-8.4 -1 10.6 0 -14.5 0
0 0 0 48.9 0 0.3
7.1 -2.7 -14.5 0 124.3 0
0 0 0 0.3 0 384.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
11.97
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AuSe (mp-2793) 0.6835 0.000 2
AgHgO2 (mp-997001) 0.6679 0.032 3
CuHgO2 (mp-996973) 0.5165 0.044 3
CuAgO2 (mp-7237) 0.2639 0.020 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Hg O
Final Energy/Atom
-3.9602 eV
Corrected Energy
-17.2454 eV
-17.2454 eV = -15.8408 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)