material

Li2AgSb

ID:

mp-16238

DOI:

10.17188/1191690


Tags: Silver dilithium antimonide

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
-0.460 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
5.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.143 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 177.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 307.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 354.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 76.8
Ni (mp-23) <1 0 0> <1 0 0> 0.001 221.8
Ge (mp-32) <1 1 0> <1 1 0> 0.001 188.2
Ge (mp-32) <1 1 1> <1 1 1> 0.001 230.5
Cu (mp-30) <1 0 0> <1 0 0> 0.001 221.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 188.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 188.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.013 44.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.014 188.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 221.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.014 310.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.015 230.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.015 307.4
AlN (mp-661) <0 0 1> <1 1 1> 0.019 76.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.019 44.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.023 62.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.025 76.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.025 354.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.026 44.4
SiC (mp-8062) <1 1 1> <1 1 1> 0.027 230.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.028 188.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.030 230.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.031 221.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.031 62.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.031 177.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.033 76.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.034 188.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.035 251.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.036 76.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.039 125.5
Si (mp-149) <1 1 0> <1 1 0> 0.042 125.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.045 310.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.046 310.6
C (mp-48) <0 0 1> <1 0 0> 0.049 221.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.052 221.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.063 354.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.066 177.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.068 230.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.070 125.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.073 266.2
Mg (mp-153) <0 0 1> <1 1 0> 0.074 313.7
Mg (mp-153) <1 0 0> <1 1 0> 0.074 251.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.080 354.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.086 313.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.088 310.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.091 313.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.092 310.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 43 43 0 0 0
43 55 43 0 0 0
43 43 55 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
60.5 -26.7 -26.7 0 0 0
-26.7 60.5 -26.7 0 0 0
-26.7 -26.7 60.5 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 21.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
7.54
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.03671 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.03671 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.03671
Piezoelectric Modulus ‖eijmax
0.02120 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
212.61 -0.00 0.00
-0.00 212.61 0.00
0.00 0.00 212.61
Dielectric Tensor εij (total)
232.60 -0.00 0.00
-0.00 232.59 0.00
0.00 0.00 232.60
Polycrystalline dielectric constant εpoly
(electronic contribution)
212.61
Polycrystalline dielectric constant εpoly
(total)
232.60
Refractive Index n
14.58
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ag Sb
Final Energy/Atom
-3.1531 eV
Corrected Energy
-12.6123 eV
-12.6123 eV = -12.6123 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52589

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)