material

Li9Al4
ID:

mp-568404
DOI:

10.17188/1274424

Tags: Aluminium lithium (4/9) Lithium aluminide (9/4)

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
-0.156 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
1.31 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
C (mp-66) <1 0 0> <1 0 0> 0.001 192.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.004 120.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.009 216.0
Fe2O3 (mp-24972) <0 0 1> <1 0 -1> 0.017 161.3
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.032 290.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.043 336.0
C (mp-66) <1 1 1> <1 0 0> 0.049 288.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.051 288.0
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.055 167.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.056 312.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.061 250.7
GaN (mp-804) <0 0 1> <1 0 0> 0.063 240.0
Cu (mp-30) <1 1 0> <0 0 1> 0.064 167.1
CdS (mp-672) <1 1 1> <1 0 0> 0.065 312.0
Cu (mp-30) <1 1 1> <1 0 -1> 0.069 161.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.069 264.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.072 168.0
Al (mp-134) <1 1 0> <0 0 1> 0.073 250.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.076 250.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.076 168.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.076 312.0
GaTe (mp-542812) <1 1 0> <1 0 0> 0.078 192.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.081 250.7
CdS (mp-672) <1 0 0> <1 0 0> 0.082 144.0
LiTaO3 (mp-3666) <0 0 1> <1 0 -1> 0.085 161.3
AlN (mp-661) <1 0 1> <1 0 0> 0.088 336.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.097 312.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.097 312.0
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.100 290.4
C (mp-48) <1 0 0> <1 0 0> 0.101 360.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.106 312.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.107 312.0
AlN (mp-661) <1 0 0> <1 0 0> 0.109 216.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.123 168.0
Cu (mp-30) <1 0 0> <1 0 0> 0.125 192.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.126 167.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.130 360.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.135 264.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.142 144.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.142 288.0
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.143 161.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.144 216.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.144 360.0
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.146 278.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.147 167.1
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.148 290.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.154 120.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.155 72.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.157 264.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.160 168.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
76 -4 8 0 2 0
-4 107 15 0 13 0
8 15 65 0 -13 0
0 0 0 39 0 13
2 13 -13 0 24 0
0 0 0 13 0 16
Compliance Tensor Sij (10-12Pa-1)
13.6 1.3 -2.5 0 -3.1 0
1.3 10.8 -4.1 0 -7.8 0
-2.5 -4.1 18.9 0 12 0
0 0 0 36.1 0 -30.4
-3.1 -7.8 12 0 51.4 0
0 0 0 -30.4 0 88.9
Shear Modulus GV
31 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
2.56
Poisson's Ratio
0.17

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3In2 (mp-21293) 0.5578 0.000 2
Li7Sn2 (mp-30767) 0.5216 0.000 2
Li7Sn3 (mp-30768) 0.4883 0.002 2
Li7Ge2 (mp-29630) 0.4369 0.008 2
Te3Pd13 (mp-638586) 0.5395 0.000 2
MnGaNi2 (mp-606675) 0.6682 0.005 3
MnGaNi2 (mp-604537) 0.6833 0.008 3
Zn3Ga4Pd7 (mp-30662) 0.6479 0.000 3
RbPaF6 (mp-28074) 0.7223 0.000 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
108
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al
Final Energy/Atom
-2.6307 eV
Corrected Energy
-34.1996 eV
-34.1996 eV = -34.1996 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 57953
  • 421854
  • 653766
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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)