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
NM
Formation Energy / Atom
-0.030 eV

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

Energy Above Hull / Atom
0.042 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
MgHg + Hg
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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
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:
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 -2 0 0
27 31 18 2 0 0
18 18 35 0 0 0
-2 2 0 -4 0 0
0 0 0 0 -4 -2
0 0 0 0 -2 2
Compliance Tensor Sij (10-12Pa-1)
92.8 -67.2 -13.2 -73.5 0 0
-67.2 92.8 -13.2 73.5 0 0
-13.2 -13.2 42.4 0 0 0
-73.5 73.5 0 -165.3 0 0
0 0 0 0 -165.3 -147
0 0 0 0 -147 320
Shear Modulus GV
1 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
-4.57
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3631 0.028 4
CrFeCoNi (mp-1012640) 0.2629 0.118 4
CrFeCoNi (mp-1096923) 0.3272 0.193 4
YMg (mp-1094523) 0.1603 0.128 2
Tl3Os (mp-1005760) 0.1843 0.972 2
Ce2Mg (mp-1039288) 0.1802 0.115 2
MgZn5 (mp-1094462) 0.1764 0.048 2
Tl (mp-972351) 0.2759 0.000 1
Hg (mp-569360) 0.2795 0.001 1
Y (mp-1059189) 0.2985 0.003 1
Er (mp-99) 0.3073 0.010 1
Pr (mp-1009594) 0.3013 0.032 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
-0.5493 eV
Corrected Energy
-3.2955 eV
Uncorrected energy = -3.2955 eV Corrected energy = -3.2955 eV

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)