material

HgPd

ID:

mp-2685

DOI:

10.17188/1201248


Tags: High pressure experimental phase Potarite Mercury palladium (1/1)

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
FM
Formation Energy / Atom
-0.163 eV

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

Energy Above Hull / Atom
0.005 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
14.01 g/cm3

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

Decomposes To
HgPd
Band Gap
0.189 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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%)

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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 123.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.004 94.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.009 123.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.012 152.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.018 38.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.024 165.2
BN (mp-984) <1 1 0> <1 1 0> 0.025 33.4
CdSe (mp-2691) <1 1 1> <1 1 0> 0.026 66.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.026 177.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.027 38.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 66.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.028 94.4
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.029 212.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.029 66.5
BN (mp-984) <0 0 1> <0 0 1> 0.030 104.5
GaN (mp-804) <1 0 0> <1 0 1> 0.030 151.5
GaSb (mp-1156) <1 1 1> <1 1 0> 0.034 66.8
C (mp-66) <1 1 1> <1 1 0> 0.041 66.8
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.043 212.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.045 66.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.045 66.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.046 85.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.047 123.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.047 116.8
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.049 66.8
PbSe (mp-2201) <1 1 1> <1 1 0> 0.052 66.8
NaCl (mp-22862) <1 1 0> <1 1 1> 0.054 230.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.058 19.0
SiC (mp-7631) <1 0 1> <1 0 1> 0.058 287.9
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.059 66.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.063 94.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.063 152.1
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.066 166.7
InAs (mp-20305) <1 1 1> <1 1 0> 0.070 66.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.070 236.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.071 123.5
C (mp-48) <1 0 1> <1 0 0> 0.074 200.6
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.077 212.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.077 50.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.084 38.0
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.084 230.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.085 165.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.091 76.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.093 247.8
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.094 267.0
Ag (mp-124) <1 0 0> <0 0 1> 0.098 85.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.098 266.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.099 85.5
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.099 233.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.100 165.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
160 83 102 0 0 0
83 160 102 0 0 0
102 102 141 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
11.8 -1.2 -7.7 0 0 0
-1.2 11.8 -7.7 0 0 0
-7.7 -7.7 18.3 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 35
Shear Modulus GV
37 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.1130 0.000 3
MnSbRh2 (mp-571163) 0.0169 0.045 3
CoSnRh2 (mp-1018085) 0.0101 0.065 3
CrSnRh2 (mp-1018066) 0.1163 0.000 3
AlCuPt2 (mp-12550) 0.0402 0.000 3
Yb3Tc (mp-979938) 0.0220 0.402 2
PmF3 (mp-862901) 0.0101 0.000 2
Li3Ag (mp-976408) 0.0558 0.000 2
Hf2Ag (mp-13155) 0.0360 0.000 2
Ge3Rh (mp-973883) 0.0268 0.373 2
Hg (mp-975272) 0.6345 0.000 1
K (mp-972981) 0.6212 0.009 1
Hg (mp-569360) 0.5690 0.002 1
W (mp-1065340) 0.6443 0.500 1
Eu (mp-1057315) 0.6289 0.000 1
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: Pd Hg
Final Energy/Atom
-2.9062 eV
Corrected Energy
-11.6250 eV
-11.6250 eV = -11.6250 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40322
  • 639137
  • 639140
  • 104333
Submitted by
User remarks:
  • High pressure experimental phase
  • Potarite
  • Mercury palladium (1/1)

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)