material

CaHg2

ID:

mp-11287

DOI:

10.17188/1187711


Tags: Calcium mercury (1/2)

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
-0.450 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
9.29 g/cm3

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

Decomposes To
Stable
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 283.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 21.8
AlN (mp-661) <1 1 0> <1 0 0> 0.001 54.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.005 21.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 196.2
GaN (mp-804) <1 1 1> <1 1 1> 0.013 153.1
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.018 306.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.020 254.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.020 283.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.021 261.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.021 87.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.025 196.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.026 38.3
GaTe (mp-542812) <0 0 1> <1 0 1> 0.027 227.0
SiC (mp-7631) <1 0 1> <1 1 1> 0.027 191.3
Te2Mo (mp-602) <1 1 1> <1 1 1> 0.028 191.3
AlN (mp-661) <1 0 0> <1 0 0> 0.028 108.9
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.028 38.3
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.030 153.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.031 152.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.032 87.2
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.034 227.0
SiC (mp-8062) <1 0 0> <1 1 1> 0.036 38.3
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.038 153.1
GaP (mp-2490) <1 0 0> <1 1 1> 0.043 153.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.047 340.5
Mg (mp-153) <1 1 1> <1 1 1> 0.050 153.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.051 141.9
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.053 191.3
SiC (mp-7631) <1 1 0> <1 0 0> 0.061 163.4
CaCO3 (mp-3953) <1 1 0> <1 1 1> 0.067 153.1
C (mp-66) <1 1 0> <1 0 0> 0.069 18.2
Ni (mp-23) <1 1 0> <0 0 1> 0.070 87.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.071 283.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.073 65.4
CdSe (mp-2691) <1 0 0> <1 1 1> 0.075 38.3
CsI (mp-614603) <1 0 0> <1 1 1> 0.076 306.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.077 109.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.086 54.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.086 94.3
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.087 153.1
TiO2 (mp-390) <0 0 1> <1 1 1> 0.087 191.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.087 65.4
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.088 283.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.089 87.2
GaSb (mp-1156) <1 0 0> <1 1 1> 0.094 38.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.098 308.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.101 21.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.103 108.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 43 17 0 0 0
43 83 17 0 0 0
17 17 46 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
17 -8.1 -3.3 0 0 0
-8.1 17 -3.3 0 0 0
-3.3 -3.3 24.3 0 0 0
0 0 0 92.7 0 0
0 0 0 0 92.7 0
0 0 0 0 0 50.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Hg
Final Energy/Atom
-1.3189 eV
Corrected Energy
-3.9568 eV
-3.9568 eV = -3.9568 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 260652
  • 58901

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)