material

LiAl2Ni

ID:

mp-862318

DOI:

10.17188/1309405


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
-0.467 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
3.92 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 ↑ ↓

  • 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%)

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 0 0> <1 0 0> 0.000 172.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 276.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 172.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 310.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.003 146.4
Ag (mp-124) <1 0 0> <1 0 0> 0.004 34.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.004 172.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.004 239.1
Ag (mp-124) <1 1 0> <1 1 0> 0.005 48.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.006 59.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.006 179.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 310.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 310.7
Al (mp-134) <1 0 0> <1 0 0> 0.008 276.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 239.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.011 239.1
Au (mp-81) <1 1 1> <1 0 0> 0.012 241.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.014 138.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.015 310.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.015 310.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.023 292.9
Mg (mp-153) <1 0 1> <1 0 0> 0.026 207.1
Au (mp-81) <1 0 0> <1 0 0> 0.029 34.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.030 276.1
AlN (mp-661) <0 0 1> <1 1 1> 0.030 59.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.030 179.4
Ag (mp-124) <1 1 1> <1 0 0> 0.032 241.6
Au (mp-81) <1 1 0> <1 1 0> 0.034 48.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.038 138.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.041 310.7
Mg (mp-153) <0 0 1> <1 1 1> 0.042 239.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.044 345.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.046 276.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.052 239.1
Cu (mp-30) <1 1 0> <1 1 0> 0.055 146.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.056 179.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.060 276.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.070 172.6
GaN (mp-804) <0 0 1> <1 1 1> 0.071 239.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.083 276.1
C (mp-66) <1 1 0> <1 1 0> 0.084 146.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.084 276.1
GaN (mp-804) <1 0 1> <1 0 0> 0.086 207.1
GaN (mp-804) <1 0 0> <1 1 0> 0.091 341.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.091 146.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.092 341.7
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.093 341.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.093 310.7
Cu (mp-30) <1 0 0> <1 0 0> 0.095 172.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.096 310.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 85 85 0 0 0
85 136 85 0 0 0
85 85 136 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
14.1 -5.4 -5.4 0 0 0
-5.4 14.1 -5.4 0 0 0
-5.4 -5.4 14.1 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
72 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
2.69
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Ni_pv
Final Energy/Atom
-4.2624 eV
Corrected Energy
-17.0497 eV
-17.0497 eV = -17.0497 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)