material

Li3Hg

ID:

mp-1646

DOI:

10.17188/1191875


Tags: Mercury lithium (1/3)

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
-0.278 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
5.23 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
Fm3m [225]
Hall
-F 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 222.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 297.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 297.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 297.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 343.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 343.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 297.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 74.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.004 300.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.004 42.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 74.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.004 60.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.004 74.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.005 303.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 171.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.006 242.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.006 297.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.007 242.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.008 182.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.008 222.9
BN (mp-984) <1 0 1> <1 1 1> 0.010 222.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.011 303.4
Ag (mp-124) <1 0 0> <1 0 0> 0.012 85.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.012 42.9
Cu (mp-30) <1 0 0> <1 0 0> 0.013 171.6
Cu (mp-30) <1 1 1> <1 1 1> 0.015 297.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.015 343.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.017 182.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.019 214.5
Al (mp-134) <1 0 0> <1 0 0> 0.020 214.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.023 343.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.024 214.5
C (mp-66) <1 0 0> <1 0 0> 0.024 214.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.025 242.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.027 300.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.029 214.5
Au (mp-81) <1 0 0> <1 0 0> 0.030 85.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.030 303.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.031 343.2
AlN (mp-661) <0 0 1> <1 1 0> 0.032 303.4
Al (mp-134) <1 1 0> <1 1 0> 0.033 182.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.034 222.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.034 343.2
C (mp-66) <1 1 0> <1 0 0> 0.035 343.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.036 214.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.037 222.9
AlN (mp-661) <1 1 0> <1 1 0> 0.042 242.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.042 60.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.043 343.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.045 182.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 22 22 0 0 0
22 33 22 0 0 0
22 22 33 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
65.5 -26.3 -26.3 0 0 0
-26.3 65.5 -26.3 0 0 0
-26.3 -26.3 65.5 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Shear Modulus GV
13 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Hg
Final Energy/Atom
-1.7858 eV
Corrected Energy
-7.1432 eV
-7.1432 eV = -7.1432 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639073
  • 104309

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)