material

LiAlSi
ID:

mp-3161
DOI:

10.17188/1205786

Tags: Lithium aluminum silicide - beta Lithium aluminium silicide (1/1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.215 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
1.97 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

Electronic Structure

Topological data for ICSD ID 52630 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 176.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 176.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.003 149.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.003 183.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 299.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 176.3
CdS (mp-672) <0 0 1> <1 1 1> 0.006 61.1
C (mp-66) <1 1 0> <1 1 0> 0.006 199.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 61.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.010 282.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 317.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.014 317.4
Mg (mp-153) <0 0 1> <1 1 1> 0.016 61.1
InP (mp-20351) <1 0 0> <1 0 0> 0.016 35.3
InP (mp-20351) <1 1 0> <1 1 0> 0.017 49.9
InP (mp-20351) <1 1 1> <1 1 1> 0.017 61.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.024 317.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.024 183.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.037 246.9
GaN (mp-804) <1 0 1> <1 0 0> 0.037 211.6
AlN (mp-661) <1 0 1> <1 1 0> 0.042 249.4
GaN (mp-804) <0 0 1> <1 1 1> 0.045 244.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.045 282.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.048 61.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.049 61.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.053 282.1
AlN (mp-661) <1 1 1> <1 1 0> 0.054 199.5
Cu (mp-30) <1 1 0> <1 1 0> 0.054 149.6
Ni (mp-23) <1 1 0> <1 1 0> 0.057 299.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.057 317.4
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.069 305.4
Au (mp-81) <1 0 0> <1 0 0> 0.076 35.3
Au (mp-81) <1 1 0> <1 1 0> 0.078 49.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.091 349.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.091 176.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.100 183.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.100 176.3
AlN (mp-661) <1 1 0> <1 1 0> 0.102 299.2
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.139 349.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.144 176.3
Ag (mp-124) <1 0 0> <1 0 0> 0.145 35.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.145 61.1
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.149 305.4
Ag (mp-124) <1 1 0> <1 1 0> 0.149 49.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.151 211.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.154 244.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.156 246.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.165 317.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.166 149.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.191 176.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
130 30 30 0 0 0
30 130 30 0 0 0
30 30 130 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.6 -1.6 0 0 0
-1.6 8.4 -1.6 0 0 0
-1.6 -1.6 8.4 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.8
Shear Modulus GV
56 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.16

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.49018 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.49018 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.49018
Piezoelectric Modulus ‖eij‖max
0.49018 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
15.26 0.00 0.00
0.00 15.26 0.00
0.00 0.00 15.26
Dielectric Tensor εij (total)
18.80 0.00 0.00
0.00 18.80 0.00
0.00 0.00 18.80
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
15.26
Polycrystalline dielectric constant εpoly
(total)
18.80
Refractive Index n
3.91
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuNiBi (mp-30457) 0.0000 0.000 3
TmNiSb (mp-4025) 0.0000 0.000 3
HoNiSb (mp-4174) 0.0000 0.000 3
VFeSb (mp-10756) 0.0000 0.444 3
ThSnPt (mp-19886) 0.0000 0.000 3
NbH2 (mp-24154) 0.0000 0.000 2
Ga2Au (mp-2776) 0.0000 0.000 2
GdH2 (mp-24092) 0.0000 0.000 2
Si2Ni (mp-2291) 0.0000 0.000 2
TaH2 (mp-24723) 0.0000 0.000 2
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 Al Si
Final Energy/Atom
-3.9082 eV
Corrected Energy
-11.7246 eV
-11.7246 eV = -11.7246 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 152086
  • 52630
  • 413258
  • 413257
Submitted by
User remarks:
  • Lithium aluminium silicide (1/1/1)

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)