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 ↑ ↓

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]
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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.787 17.629 1.424 5.578
pack_evans_james -1.787 17.630 0.158 3.196
vinet -1.787 17.621 1.446 4.872
tait -1.787 17.618 0.160 5.324
birch_euler -1.787 17.628 0.178 0.201
pourier_tarantola -1.787 17.619 0.027 2.231
birch_lagrange -1.789 17.629 0.101 5.904
murnaghan -1.787 17.645 0.154 3.082
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Fe3Ge (mp-20711) 0.0000 0.000 2
NaTl (mp-1564) 0.0000 0.000 2
DyMg3 (mp-1546) 0.0000 0.000 2
CeMg3 (mp-1798) 0.0000 0.000 2
LaMg3 (mp-2306) 0.0000 0.000 2
Zn2AgAu (mp-31171) 0.0000 0.000 3
Li2AlRh (mp-30820) 0.0000 0.056 3
CeMg2Ag (mp-31175) 0.0000 0.127 3
Li2GeAu (mp-2935) 0.0000 0.000 3
Li2GaIr (mp-31441) 0.0000 0.000 3
Kr (mp-974400) 0.0000 0.002 1
Ge (mp-998883) 0.0000 0.346 1
Xe (mp-979285) 0.0000 0.002 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 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
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


Show JSON History Show BibTex Citation Download BibTex Citation
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)