material

LiMg2Ag

ID:

mp-864598

DOI:

10.17188/1310007


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
-0.211 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
3.63 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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.001 232.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 126.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.005 189.6
Si (mp-149) <1 1 0> <1 1 0> 0.005 126.4
Cu (mp-30) <1 0 0> <1 0 0> 0.007 223.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 189.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.010 223.4
InP (mp-20351) <1 0 0> <1 0 0> 0.016 178.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.020 178.7
Ni (mp-23) <1 0 0> <1 0 0> 0.021 223.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.022 309.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.022 77.4
Ge (mp-32) <1 1 0> <1 1 0> 0.027 189.6
Ge (mp-32) <1 1 1> <1 1 1> 0.028 232.2
Ni (mp-23) <1 1 0> <1 1 0> 0.033 189.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.043 232.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.053 223.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.055 89.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.055 44.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.057 252.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.058 312.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.059 189.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.062 232.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.063 309.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.068 44.7
Mg (mp-153) <0 0 1> <1 1 0> 0.071 315.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.072 315.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.074 315.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.074 315.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.076 189.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.078 63.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.078 126.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.080 44.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.081 77.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.086 189.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.089 232.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.091 63.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.093 223.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.095 77.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.096 178.7
GaTe (mp-542812) <1 0 0> <1 1 0> 0.097 315.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.100 77.4
Mg (mp-153) <1 0 0> <1 1 0> 0.105 252.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.107 126.4
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.117 189.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.117 189.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.123 223.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.128 312.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.129 315.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.131 312.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 36 36 0 0 0
36 65 36 0 0 0
36 36 65 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
25.8 -9.3 -9.3 0 0 0
-9.3 25.8 -9.3 0 0 0
-9.3 -9.3 25.8 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 23.9
Shear Modulus GV
31 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
1.53
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCa2Rh (mp-862764) 0.0000 0.000 3
NdMgHg2 (mp-864924) 0.0000 0.000 3
Be2CuRu (mp-865147) 0.0000 0.000 3
CaYHg2 (mp-866223) 0.0000 0.002 3
Sc2CuAu (mp-867756) 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
ErTa3 (mp-984707) 0.0000 0.364 2
Tl3Ir (mp-971750) 0.0000 0.543 2
Tl3H (mp-971826) 0.0000 0.419 2
Rb3Tl (mp-974739) 0.0000 0.117 2
V3Re (mp-865385) 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 Mg_pv Ag
Final Energy/Atom
-2.1985 eV
Corrected Energy
-8.7941 eV
-8.7941 eV = -8.7941 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)