material

MgHg

ID:

mp-1408

DOI:

10.17188/1189919


Tags: Mercury magnesium (1/1) High pressure experimental phase

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
-0.220 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
8.71 g/cm3

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

Decomposes To
Stable
Band Gap
0.469 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 61.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 306.2
GaAs (mp-2534) <1 0 0> <1 0 0> 159.2
GaAs (mp-2534) <1 1 1> <1 1 0> 277.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 306.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 281.7
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 306.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 159.2
AlN (mp-661) <0 0 1> <1 0 0> 159.2
AlN (mp-661) <1 0 0> <1 1 0> 121.2
AlN (mp-661) <1 0 1> <1 1 0> 225.2
AlN (mp-661) <1 1 0> <1 1 0> 190.5
AlN (mp-661) <1 1 1> <1 1 0> 207.8
GaN (mp-804) <1 1 0> <1 0 0> 269.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 148.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 21.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 138.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 106.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 330.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 329.1
GaAs (mp-2534) <1 1 0> <1 1 0> 138.6
KCl (mp-23193) <1 0 0> <1 0 0> 159.2
KCl (mp-23193) <1 1 1> <1 1 1> 275.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 329.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 275.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 190.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 277.1
GaN (mp-804) <0 0 1> <1 1 1> 63.6
GaN (mp-804) <1 0 0> <1 0 0> 208.2
GaN (mp-804) <1 0 1> <1 0 0> 171.5
GaN (mp-804) <1 1 1> <1 1 0> 121.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 183.7
DyScO3 (mp-31120) <1 0 1> <1 1 1> 169.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 61.2
InAs (mp-20305) <1 1 0> <1 1 0> 52.0
ZnSe (mp-1190) <1 1 1> <1 1 0> 277.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 159.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 69.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 84.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 306.2
InAs (mp-20305) <1 0 0> <1 0 0> 159.2
InAs (mp-20305) <1 1 1> <1 1 1> 63.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 159.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 138.6
LiF (mp-1138) <1 0 0> <1 0 0> 159.2
LiF (mp-1138) <1 1 0> <1 1 0> 69.3
LiF (mp-1138) <1 1 1> <1 1 1> 84.8
CdS (mp-672) <0 0 1> <1 1 1> 63.6
CdS (mp-672) <1 0 0> <1 0 0> 85.7
CdS (mp-672) <1 0 1> <1 1 0> 259.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 48 48 0 0 0
48 42 48 0 0 0
48 48 42 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
-110 58.6 58.6 0 0 0
58.6 -110 58.6 0 0 0
58.6 58.6 -110 0 0 0
0 0 0 58.2 0 0
0 0 0 0 58.2 0
0 0 0 0 0 58.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
-0 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
-9.55
Poisson's Ratio
0.50

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be2ReCl (mp-631496) 0.0000 1.869 3
GaAs2W (mp-631565) 0.0000 0.894 3
HfGeB2 (mp-631549) 0.0000 2.044 3
PrCdAu2 (mp-867176) 0.0000 0.000 3
LiLa2Ru (mp-867905) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ZrPt (mp-11554) 0.0000 0.173 2
NaH (mp-1009220) 0.0000 0.157 2
LiTl (mp-934) 0.0000 0.000 2
AlOs (mp-875) 0.0000 0.008 2
TlI (mp-23197) 0.0000 0.052 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: Mg_pv Hg
Final Energy/Atom
-1.1743 eV
Corrected Energy
-2.3485 eV
-2.3485 eV = -2.3485 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639081
  • 639094
  • 104313
  • 104314
Submitted by
User remarks:
  • Mercury magnesium (1/1)
  • High pressure experimental phase

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)