material

Mg2Hg

ID:

mp-30719

DOI:

10.17188/1205078


Tags: Mercury magnesium (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
-0.208 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
6.37 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
SiC (mp-7631) <1 0 0> <1 0 1> 0.001 187.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.001 62.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.002 29.0
GaN (mp-804) <0 0 1> <1 1 0> 0.002 278.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.003 144.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.005 210.4
CdTe (mp-406) <1 0 0> <0 1 1> 0.006 306.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.007 166.3
Ni (mp-23) <1 1 1> <1 1 0> 0.008 278.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.008 166.3
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.009 312.8
InSb (mp-20012) <1 0 0> <0 1 1> 0.009 306.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.013 208.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.017 115.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.018 115.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.018 115.9
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.019 294.5
GaSe (mp-1943) <1 0 1> <1 0 0> 0.019 277.2
Si (mp-149) <1 1 1> <1 1 0> 0.020 208.8
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.022 278.4
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.023 208.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.028 86.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.032 208.8
C (mp-66) <1 0 0> <0 1 0> 0.035 294.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.036 312.8
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.039 126.2
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.040 312.8
TePb (mp-19717) <1 1 0> <0 1 1> 0.042 306.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.042 277.2
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.048 187.7
GaN (mp-804) <1 0 0> <1 0 1> 0.050 187.7
AlN (mp-661) <1 0 0> <1 0 1> 0.055 62.6
AlN (mp-661) <0 0 1> <0 0 1> 0.058 202.9
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.059 51.1
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.059 202.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.061 115.9
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.062 294.5
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.062 126.2
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.065 277.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.066 187.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 86.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.070 115.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.070 86.9
C (mp-48) <1 0 0> <1 1 0> 0.071 208.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.072 221.8
C (mp-48) <1 0 1> <0 0 1> 0.072 318.8
CdS (mp-672) <1 0 1> <0 0 1> 0.072 260.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.074 69.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.074 231.8
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.077 153.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 29 33 0 0 0
29 73 35 0 0 0
33 35 82 0 0 0
0 0 0 19 0 0
0 0 0 0 18 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
25 -6.5 -7.3 0 0 0
-6.5 19 -5.6 0 0 0
-7.3 -5.6 17.6 0 0 0
0 0 0 51.7 0 0
0 0 0 0 56.2 0
0 0 0 0 0 101
Shear Modulus GV
17 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Hg
Final Energy/Atom
-1.3713 eV
Corrected Energy
-16.4552 eV
-16.4552 eV = -16.4552 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104315

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)