material

Li2AgHg

ID:

mp-865874

DOI:

10.17188/1311055


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
-0.298 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
7.79 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 126.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 298.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 119.6
AlN (mp-661) <1 0 1> <1 1 0> 179.4
AlN (mp-661) <1 1 0> <1 1 0> 239.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 119.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 219.7
GaAs (mp-2534) <1 0 0> <1 0 0> 169.1
GaAs (mp-2534) <1 1 0> <1 1 0> 179.4
GaAs (mp-2534) <1 1 1> <1 1 1> 219.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 338.2
GaN (mp-804) <0 0 1> <1 1 0> 179.4
GaN (mp-804) <1 0 0> <1 0 0> 295.9
KCl (mp-23193) <1 0 0> <1 0 0> 42.3
KCl (mp-23193) <1 1 0> <1 1 0> 59.8
KCl (mp-23193) <1 1 1> <1 1 1> 73.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 179.4
InAs (mp-20305) <1 0 0> <1 0 0> 338.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 169.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 179.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 219.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 211.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 179.4
CdS (mp-672) <0 0 1> <1 1 1> 292.9
CdS (mp-672) <1 1 0> <1 1 0> 298.9
CdS (mp-672) <1 1 1> <1 0 0> 211.4
LiF (mp-1138) <1 0 0> <1 0 0> 84.5
Te2W (mp-22693) <0 0 1> <1 1 0> 179.4
Te2W (mp-22693) <1 0 0> <1 0 0> 295.9
Te2W (mp-22693) <1 0 1> <1 0 0> 211.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 211.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 239.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 338.2
TePb (mp-19717) <1 0 0> <1 0 0> 42.3
TePb (mp-19717) <1 1 0> <1 1 0> 59.8
TePb (mp-19717) <1 1 1> <1 1 1> 73.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 292.9
Ag (mp-124) <1 0 0> <1 0 0> 84.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 219.7
GaSe (mp-1943) <0 0 1> <1 0 0> 126.8
BN (mp-984) <0 0 1> <1 0 0> 211.4
BN (mp-984) <1 0 1> <1 1 1> 219.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 211.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 292.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 211.4
Al (mp-134) <1 0 0> <1 0 0> 211.4
Al (mp-134) <1 1 0> <1 1 0> 179.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 169.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 179.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 239.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 52 52 0 0 0
52 55 52 0 0 0
52 52 55 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
212.2 -103 -103 0 0 0
-103 212.2 -103 0 0 0
-103 -103 212.2 0 0 0
0 0 0 36.1 0 0
0 0 0 0 36.1 0
0 0 0 0 0 36.1
Shear Modulus GV
17 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
18.63
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti2IrW (mp-972337) 0.0000 0.000 3
YSnAu2 (mp-865514) 0.0000 0.000 3
CaNdHg2 (mp-865955) 0.0000 0.000 3
Dy2TlAg (mp-866008) 0.0000 0.000 3
Be2CoPt (mp-867270) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Ga3Au (mp-983412) 0.0000 0.149 2
Re3Sb (mp-974417) 0.0000 0.637 2
PrCd3 (mp-862755) 0.0000 0.000 2
LiZn3 (mp-865907) 0.0000 0.002 2
Mn3Ge (mp-865027) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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: Li_sv Ag Hg
Final Energy/Atom
-2.0357 eV
Corrected Energy
-8.1429 eV
-8.1429 eV = -8.1429 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)