material

MgHg5

ID:

mp-981382

DOI:

10.17188/1316338


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
-0.023 eV

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

Energy Above Hull / Atom
0.051 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
11.22 g/cm3

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

Decomposes To
Hg + MgHg
Band Gap
0.122 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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.001 326.9
Mg (mp-153) <0 0 1> <0 0 1> 0.001 245.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 281.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 187.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.003 326.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.006 218.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 187.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.009 272.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 281.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 245.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 245.2
Cu (mp-30) <1 0 0> <0 0 1> 0.012 326.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.012 54.5
Al (mp-134) <1 0 0> <0 0 1> 0.013 81.7
InP (mp-20351) <1 0 0> <1 0 0> 0.014 281.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.014 218.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.016 326.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.020 93.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.021 81.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.025 109.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.026 218.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.027 54.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.027 187.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.028 163.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.028 109.0
AlN (mp-661) <0 0 1> <0 0 1> 0.028 109.0
Au (mp-81) <1 0 0> <1 0 0> 0.029 281.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.032 218.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.032 163.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.032 54.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.033 190.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.035 218.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.035 354.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.037 218.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.037 187.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.040 163.5
GaN (mp-804) <0 0 1> <0 0 1> 0.042 27.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.044 281.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.046 326.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.052 195.6
Al (mp-134) <1 1 0> <0 0 1> 0.052 163.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.053 54.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.053 187.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.055 93.9
CdS (mp-672) <0 0 1> <0 0 1> 0.056 109.0
Ag (mp-124) <1 1 1> <0 0 1> 0.057 354.2
C (mp-48) <0 0 1> <0 0 1> 0.057 109.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.058 299.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.059 218.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.061 281.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 27 18 -1 -0 0
27 31 18 1 0 0
18 18 35 0 -0 0
-1 1 0 -4 -0 0
-0 0 -0 -0 -4 -1
0 0 0 0 -1 2
Compliance Tensor Sij (10-12Pa-1)
111.7 -86.1 -13.2 -68.3 0 0
-86.1 111.7 -13.2 68.3 0 0
-13.2 -13.2 42.4 0 0 0
-68.3 68.3 0 -185.7 0 0
0 0 0 0 -185.7 -136.6
0 0 0 0 -136.6 395.5
Shear Modulus GV
1 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
-4.50
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Hg
Final Energy/Atom
-0.5421 eV
Corrected Energy
-3.2525 eV
-3.2525 eV = -3.2525 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)