material

NiHg4

ID:

mp-570835

DOI:

10.17188/1268451


Tags: Nickel mercury (1/4)

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
0.028 eV

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

Energy Above Hull / Atom
0.028 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
12.09 g/cm3

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

Decomposes To
Ni + Hg
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 38.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 54.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.000 66.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 38.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 54.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 66.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 66.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 344.1
C (mp-66) <1 1 0> <1 1 0> 0.003 54.1
C (mp-66) <1 1 1> <1 1 1> 0.003 66.2
CdS (mp-672) <0 0 1> <1 1 1> 0.003 198.7
SiC (mp-7631) <1 0 1> <1 0 0> 0.003 191.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 38.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 54.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 305.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.006 162.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.008 191.2
Al (mp-134) <1 1 1> <1 1 1> 0.009 198.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.009 198.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.013 153.0
Ni (mp-23) <1 0 0> <1 0 0> 0.014 305.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 305.9
AlN (mp-661) <0 0 1> <1 1 1> 0.029 264.9
Mg (mp-153) <0 0 1> <1 0 0> 0.030 305.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.033 198.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.034 153.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.035 162.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.035 198.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 38.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.040 54.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.040 66.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.040 305.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.040 267.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.043 66.2
C (mp-66) <1 0 0> <1 1 0> 0.046 270.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.049 267.7
GaN (mp-804) <1 1 0> <1 1 0> 0.049 324.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.051 191.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.053 267.7
GaN (mp-804) <1 1 1> <1 0 0> 0.053 153.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.055 305.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.056 305.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.058 38.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.059 54.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.059 66.2
Mg (mp-153) <1 1 1> <1 0 0> 0.060 153.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.060 66.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.061 344.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.073 191.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.079 153.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 35 35 -0 0 0
35 84 35 -0 -0 0
35 35 84 -0 0 0
-0 -0 -0 29 0 -0
0 -0 0 0 29 -0
0 0 0 -0 -0 29
Compliance Tensor Sij (10-12Pa-1)
16 -4.8 -4.8 0 0 0
-4.8 16 -4.8 0 0 0
-4.8 -4.8 16 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 35
Shear Modulus GV
27 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Hg
Final Energy/Atom
-1.3706 eV
Corrected Energy
-6.8528 eV
-6.8528 eV = -6.8528 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151197

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)