material

LiZnSb

ID:

mp-9919

DOI:

10.17188/1316980


Tags: High pressure experimental phase Lithium zinc 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
Non-magnetic
Formation Energy / Atom
-0.366 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
5.16 g/cm3

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

Decomposes To
Stable
Band Gap
0.406 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 224.4
Si (mp-149) <1 1 1> <0 0 1> 0.000 51.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 51.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 224.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.002 219.8
Au (mp-81) <1 1 1> <0 0 1> 0.003 120.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.003 111.9
LaF3 (mp-905) <1 0 1> <1 1 0> 0.007 279.9
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.009 279.9
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.010 256.5
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.013 223.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 207.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.015 329.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.019 17.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.020 69.1
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.022 138.1
C (mp-48) <0 0 1> <0 0 1> 0.023 69.1
Ag (mp-124) <1 1 1> <0 0 1> 0.024 120.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.025 161.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.025 120.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.028 146.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.029 329.7
PbS (mp-21276) <1 1 0> <1 0 1> 0.030 256.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.031 167.9
Mg (mp-153) <0 0 1> <1 0 1> 0.032 183.2
Si (mp-149) <1 1 0> <1 1 0> 0.033 167.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.036 259.0
C (mp-48) <1 0 0> <0 0 1> 0.037 172.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.040 69.1
AlN (mp-661) <1 0 1> <1 0 0> 0.040 161.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.043 193.9
Te2W (mp-22693) <0 1 1> <1 0 1> 0.047 293.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.048 290.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.050 161.6
InP (mp-20351) <1 0 0> <1 0 0> 0.052 355.5
Au (mp-81) <1 1 0> <1 1 0> 0.052 223.9
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.058 183.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.058 183.2
AlN (mp-661) <1 0 0> <1 0 1> 0.061 109.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.067 224.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.071 256.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.074 276.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.079 155.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.081 51.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.083 276.2
GaN (mp-804) <1 0 1> <1 0 0> 0.085 226.2
BN (mp-984) <1 1 1> <1 1 1> 0.085 234.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.085 155.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.087 259.0
BN (mp-984) <0 0 1> <0 0 1> 0.091 155.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
87 40 18 0 0 -0
40 87 18 0 0 -0
18 18 93 0 0 -0
0 0 0 23 -0 0
0 0 0 -0 23 0
-0 -0 -0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
14.9 -6.6 -1.6 0 0 0
-6.6 14.9 -1.6 0 0 0
-1.6 -1.6 11.4 0 0 0
0 0 0 43.1 0 0
0 0 0 0 43.1 0
0 0 0 0 0 43
Shear Modulus GV
27 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.00000 0.10567 -0.00000
0.00000 0.00000 0.00000 0.10567 -0.00000 0.00000
0.10567 0.10567 -0.54110 0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.56136 C/m2
Crystallographic Direction vmax
0.00000
-0.63782
0.77018

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.08 -0.00 0.00
-0.00 18.08 0.00
0.00 0.00 19.52
Dielectric Tensor εij (total)
30.22 -0.00 -0.00
-0.00 30.22 0.00
-0.00 0.00 35.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.18
Polycrystalline dielectric constant εpoly
(total)
6.18
Refractive Index n
2.49
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbIn2 (mp-568058) 0.5702 0.000 2
EuIn2 (mp-636316) 0.5574 0.000 2
EuTl2 (mp-30630) 0.5864 0.000 2
CaIn2 (mp-21068) 0.5769 0.000 2
ThHg2 (mp-2215) 0.6169 0.000 2
DySnAu (mp-31414) 0.1864 0.000 3
DySbPd (mp-12041) 0.1494 0.000 3
ErSnAu (mp-13303) 0.1644 0.047 3
HoSnAu (mp-568814) 0.1680 0.043 3
TmSnAu (mp-16741) 0.1658 0.053 3
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 Zn Sb
Final Energy/Atom
-2.8017 eV
Corrected Energy
-16.8103 eV
-16.8103 eV = -16.8103 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642350
  • 42064
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium zinc antimonide

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)