material

LiHg

ID:

mp-2012

DOI:

10.17188/1195265


Tags: Mercury lithium (1/1)

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
-0.367 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
9.21 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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) <0 0 1> <1 1 1> 0.000 58.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 145.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 58.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.001 126.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 279.7
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 174.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 174.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.005 55.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.006 100.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.007 94.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.008 135.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.008 271.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.009 47.5
GaN (mp-804) <1 1 0> <1 1 0> 0.009 174.0
Mg (mp-153) <1 1 0> <1 1 0> 0.010 174.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 145.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.018 251.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.019 324.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.020 253.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.021 77.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.022 126.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.023 142.4
Ge (mp-32) <1 1 0> <1 1 0> 0.024 47.5
Ge (mp-32) <1 1 1> <1 1 1> 0.025 58.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.026 268.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.027 268.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.029 126.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 89.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.030 110.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.030 63.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.033 142.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.040 126.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.043 174.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.044 190.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.044 55.9
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.045 253.2
GaN (mp-804) <1 1 1> <1 0 0> 0.045 302.1
C (mp-66) <1 0 0> <1 0 0> 0.047 100.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.047 22.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.048 290.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.048 201.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.049 324.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.049 47.5
Mg (mp-153) <1 1 1> <1 0 0> 0.049 302.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.050 58.1
C (mp-66) <1 1 0> <1 1 0> 0.051 142.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.053 223.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.054 111.9
BN (mp-984) <0 0 1> <1 1 0> 0.056 110.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 25 25 0 0 0
25 44 25 0 0 0
25 25 44 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
38.6 -14 -14 0 0 0
-14 38.6 -14 0 0 0
-14 -14 38.6 0 0 0
0 0 0 44.5 0 0
0 0 0 0 44.5 0
0 0 0 0 0 44.5
Shear Modulus GV
17 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Hg
Final Energy/Atom
-1.4737 eV
Corrected Energy
-2.9474 eV
-2.9474 eV = -2.9474 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639075
  • 104308

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)