material

Li3Ag

ID:

mp-976408

DOI:

10.17188/1315272


Material Details

Final Magnetic Moment
-0.002 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
-0.160 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
3.11 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 0> 227.8
AlN (mp-661) <1 0 1> <1 1 1> 196.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 161.1
BaF2 (mp-1029) <1 1 0> <1 0 1> 111.0
BaF2 (mp-1029) <1 1 1> <1 0 1> 259.1
GaN (mp-804) <1 0 0> <1 1 0> 182.2
GaN (mp-804) <1 1 0> <1 0 0> 354.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 64.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 227.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 273.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 227.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 161.1
AlN (mp-661) <1 0 0> <0 0 1> 109.4
AlN (mp-661) <1 1 0> <1 0 0> 193.3
AlN (mp-661) <1 1 1> <0 0 1> 310.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 245.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 310.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 318.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 322.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 225.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 310.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 145.9
GaAs (mp-2534) <1 0 0> <0 0 1> 164.1
GaAs (mp-2534) <1 1 0> <1 0 0> 322.1
InAs (mp-20305) <1 0 0> <0 0 1> 36.5
InAs (mp-20305) <1 1 0> <1 0 0> 257.7
InAs (mp-20305) <1 1 1> <1 0 0> 64.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 164.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 164.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 322.1
GaN (mp-804) <0 0 1> <0 0 1> 237.0
GaN (mp-804) <1 0 1> <0 0 1> 218.8
GaN (mp-804) <1 1 1> <0 0 1> 145.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 193.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 318.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 322.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 145.9
KTaO3 (mp-3614) <1 1 0> <1 1 1> 294.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 257.7
KCl (mp-23193) <1 0 0> <0 0 1> 164.1
CdS (mp-672) <0 0 1> <0 0 1> 91.2
CdS (mp-672) <1 0 0> <0 0 1> 145.9
CdS (mp-672) <1 0 1> <0 0 1> 200.6
LiF (mp-1138) <1 0 0> <0 0 1> 145.9
LiF (mp-1138) <1 1 0> <1 0 1> 333.1
LiF (mp-1138) <1 1 1> <1 0 0> 257.7
Te2W (mp-22693) <0 0 1> <0 0 1> 291.7
Te2W (mp-22693) <0 1 0> <1 0 0> 257.7
Te2W (mp-22693) <0 1 1> <0 0 1> 291.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 273.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 19 20 0 0 0
19 34 20 0 0 0
20 20 16 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
149.6 82.5 -282.2 0 0 0
82.5 149.6 -282.2 0 0 0
-282.2 -282.2 747.9 0 0 0
0 0 0 53.6 0 0
0 0 0 0 53.6 0
0 0 0 0 0 129
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
20.20
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GaCuPt2 (mp-644280) 0.0572 0.000 3
MnSbRh2 (mp-571163) 0.0389 0.045 3
CoSnRh2 (mp-1018085) 0.0659 0.065 3
CrSnRh2 (mp-1018066) 0.0605 0.000 3
AlCuPt2 (mp-12550) 0.0157 0.000 3
CrFeCoNi (mp-1012640) 0.7031 0.060 4
CrFeCoNi (mp-1096923) 0.7305 0.132 4
K3Mo (mp-973974) 0.0310 1.167 2
Si3Ag (mp-978524) 0.0342 0.533 2
TmF3 (mp-865194) 0.0112 0.000 2
Ge3Rh (mp-973883) 0.0291 0.373 2
MgZn (mp-1094862) 0.0407 0.048 2
Hg (mp-975272) 0.5923 0.000 1
K (mp-972981) 0.5689 0.009 1
Hg (mp-569360) 0.5243 0.002 1
Eu (mp-1057315) 0.5799 0.000 1
Pr (mp-1009594) 0.6347 0.036 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
Final Energy/Atom
-2.2992 eV
Corrected Energy
-9.1967 eV
-9.1967 eV = -9.1967 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)