material

LiAlNi2
ID:

mp-867812
DOI:

10.17188/1312178

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
-0.385 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 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
Li + Al3Ni5 + AlNi3
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 ↑ ↓

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]
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.257 97.0
Te2W (mp-22693) <0 1 1> <1 0 0> -0.206 291.0
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.205 129.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.152 161.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.133 194.0
GaN (mp-804) <0 0 1> <1 0 0> -0.126 161.7
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.122 226.3
CdS (mp-672) <0 0 1> <1 0 0> -0.115 323.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> -0.109 32.3
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.106 97.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.106 97.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.053 323.3
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.046 32.3
ZnO (mp-2133) <1 0 0> <1 0 0> -0.012 194.0
Al (mp-134) <1 1 1> <1 0 0> -0.010 226.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.009 45.7
WSe2 (mp-1821) <1 1 0> <1 0 0> -0.004 258.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> -0.003 45.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> -0.002 161.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> -0.002 226.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 182.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 224.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 224.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 224.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 291.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.001 320.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 45.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 56.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.004 226.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 32.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 45.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.013 224.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.022 226.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.027 129.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.028 64.7
Mg (mp-153) <0 0 1> <1 1 1> 0.028 168.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 161.7
C (mp-48) <1 0 1> <1 0 0> 0.031 258.7
Al (mp-134) <1 0 0> <1 0 0> 0.033 32.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.035 291.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.035 32.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.037 137.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.039 161.7
CdS (mp-672) <1 0 0> <1 1 0> 0.039 320.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.040 161.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.040 258.7
CdS (mp-672) <1 1 1> <1 0 0> 0.041 258.7
BN (mp-984) <0 0 1> <1 1 1> 0.041 168.0
Al (mp-134) <1 1 0> <1 1 0> 0.041 45.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
86 138 138 -0 -0 0
138 86 138 -0 -0 0
138 138 86 -0 -0 0
-0 -0 -0 92 0 -0
-0 -0 -0 0 92 -0
0 0 0 -0 -0 92
Compliance Tensor Sij (10-12Pa-1)
-12 7.4 7.4 0 0 0
7.4 -12 7.4 0 0 0
7.4 7.4 -12 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
45 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
-111 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
-33 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
-7.03
Poisson's Ratio
0.65

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
InSb3 (mp-975512) 0.0000 0.241 2
Rb3Ba (mp-975037) 0.0000 0.144 2
SmH3 (mp-867857) 0.0000 0.000 2
PbAu3 (mp-982246) 0.0000 0.080 2
PrCd3 (mp-862755) 0.0000 0.000 2
CaDyHg2 (mp-866228) 0.0000 0.000 3
ZrSnRh2 (mp-864947) 0.0000 0.000 3
ScGaIr2 (mp-867916) 0.0000 0.000 3
Ac2GePd (mp-867241) 0.0000 0.000 3
Tm2ZnRu (mp-865351) 0.0000 0.000 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
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
432
U Values
--
Pseudopotentials
VASP PAW: Li_sv Al Ni_pv
Final Energy/Atom
-4.6877 eV
Corrected Energy
-18.7509 eV
-18.7509 eV = -18.7509 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)