material

MgHg5

ID:

mp-972892

DOI:

10.17188/1313959


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
-0.021 eV

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

Energy Above Hull / Atom
0.054 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
11.07 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
0.000 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
Amm2 [38]
Hall
A 2 2
Point Group
mm2
Crystal System
orthorhombic
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]
CdSe (mp-2691) <1 1 0> <0 0 1> 0.000 54.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.002 54.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 86.1
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.002 213.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.005 54.5
Cu (mp-30) <1 1 1> <0 0 1> 0.005 90.9
SiC (mp-7631) <1 1 0> <0 0 1> 0.006 163.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.006 54.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.006 54.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.006 218.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.006 163.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.007 272.7
InAs (mp-20305) <1 1 1> <1 0 1> 0.007 264.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.008 163.6
C (mp-66) <1 1 0> <0 0 1> 0.008 18.2
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.008 264.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.008 213.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.009 327.2
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.009 88.0
Cu (mp-30) <1 0 0> <0 0 1> 0.011 90.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.011 242.9
C (mp-66) <1 1 1> <1 0 1> 0.011 88.0
InP (mp-20351) <1 0 0> <0 1 1> 0.011 316.9
AlN (mp-661) <1 1 0> <0 0 1> 0.011 54.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.012 127.2
C (mp-66) <1 0 0> <0 1 1> 0.012 63.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.013 272.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.014 309.0
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.014 316.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.014 54.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.016 309.0
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.016 254.5
CdS (mp-672) <1 0 0> <0 0 1> 0.016 199.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.018 54.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.018 90.9
Al (mp-134) <1 0 0> <0 1 0> 0.019 242.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.019 272.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.020 272.7
AlN (mp-661) <1 0 0> <0 0 1> 0.020 109.1
Ag (mp-124) <1 1 0> <0 0 1> 0.021 72.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.021 90.9
Ge (mp-32) <1 1 1> <0 0 1> 0.023 290.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.025 145.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.025 242.9
BN (mp-984) <1 1 0> <0 0 1> 0.026 236.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.026 236.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.027 145.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.027 199.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.028 54.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.030 210.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 18 24 0 0 0
18 23 18 0 0 0
24 18 24 0 0 0
0 0 0 -3 0 0
0 0 0 0 4 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
113.7 -0.1 -116.6 0 0 0
-0.1 103.4 -77 0 0 0
-116.6 -77 219.4 0 0 0
0 0 0 -316.4 0 0
0 0 0 0 255.6 0
0 0 0 0 0 -906
Shear Modulus GV
1 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
-40 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
-19 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
-5.07
Poisson's Ratio
1.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Hg
Final Energy/Atom
-0.5393 eV
Corrected Energy
-3.2357 eV
-3.2357 eV = -3.2357 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)