material

Mg5Hg3

ID:

mp-11465

DOI:

10.17188/1187856


Tags: Magnesium mercuride (5/3) Mercury magnesium (3/5)

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
0.003 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
6.75 g/cm3

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

Decomposes To
Mg2Hg + MgHg
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
P63/mcm [193]
Hall
-P 6c 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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 60.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 182.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 182.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 182.4
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.010 104.5
Ni (mp-23) <1 0 0> <1 1 1> 0.010 209.0
Cu (mp-30) <1 0 0> <1 1 1> 0.010 104.5
GaN (mp-804) <0 0 1> <0 0 1> 0.012 243.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.014 343.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.016 209.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.021 182.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.023 147.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.026 294.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.027 234.4
CdS (mp-672) <0 0 1> <0 0 1> 0.028 60.8
Ag (mp-124) <1 1 0> <1 0 0> 0.028 49.1
Au (mp-81) <1 1 0> <1 0 0> 0.028 49.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.030 245.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.031 245.3
Cu (mp-30) <1 1 0> <1 0 0> 0.033 147.2
GaTe (mp-542812) <0 0 1> <0 0 1> 0.040 304.0
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.046 209.0
Mg (mp-153) <0 0 1> <0 0 1> 0.047 60.8
InP (mp-20351) <1 1 1> <0 0 1> 0.049 60.8
BN (mp-984) <1 1 1> <1 0 0> 0.058 343.4
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.071 169.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.072 60.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.073 254.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.078 243.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.082 304.0
GaN (mp-804) <1 0 1> <1 1 0> 0.082 169.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 1> 0.083 104.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.084 294.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.084 182.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.091 182.4
AlN (mp-661) <1 1 1> <1 0 0> 0.100 196.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.100 245.3
Au (mp-81) <1 0 0> <1 0 0> 0.110 245.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.112 169.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.112 343.4
AlN (mp-661) <1 0 1> <1 0 0> 0.114 245.3
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.119 234.4
Mg (mp-153) <1 0 1> <1 1 0> 0.121 169.9
BN (mp-984) <1 0 1> <1 0 0> 0.127 245.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.132 156.2
InP (mp-20351) <1 0 0> <1 0 0> 0.136 245.3
C (mp-66) <1 1 0> <1 0 0> 0.139 147.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.141 147.2
Ag (mp-124) <1 0 0> <1 0 0> 0.145 245.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.146 234.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 36 21 0 0 0
36 81 21 0 0 0
21 21 70 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.8 -6.2 -2.9 0 0 0
-6.2 15.8 -2.9 0 0 0
-2.9 -2.9 16.1 0 0 0
0 0 0 54.3 0 0
0 0 0 0 54.3 0
0 0 0 0 0 43.9
Shear Modulus GV
22 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Hg
Final Energy/Atom
-1.3183 eV
Corrected Energy
-21.0924 eV
-21.0924 eV = -21.0924 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104320
  • 639083

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)