material

LiLa3

ID:

mp-976424

DOI:

10.17188/1315285


Material Details

Final Magnetic Moment
0.010 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
0.154 eV

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

Energy Above Hull / Atom
0.154 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
5.25 g/cm3

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

Decomposes To
Li + La
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
Pm3m [221]
Hall
-P 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]
AlN (mp-661) <1 0 0> <1 0 0> -0.009 78.5
MgO (mp-1265) <1 1 1> <1 0 0> -0.009 157.0
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.009 130.9
BN (mp-984) <0 0 1> <1 0 0> -0.007 130.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.005 157.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.005 78.5
SiC (mp-11714) <1 0 0> <1 0 0> -0.001 157.0
SiC (mp-7631) <1 0 0> <1 0 0> -0.001 235.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 235.6
Cu (mp-30) <1 0 0> <1 0 0> 0.000 26.2
Cu (mp-30) <1 1 0> <1 1 0> 0.000 37.0
Ni (mp-23) <1 0 0> <1 0 0> 0.000 209.4
Ni (mp-23) <1 1 0> <1 1 0> 0.000 296.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.000 183.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 52.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.002 209.4
Al (mp-134) <1 0 0> <1 0 0> 0.002 130.9
AlN (mp-661) <0 0 1> <1 1 1> 0.002 136.0
Au (mp-81) <1 1 0> <1 1 0> 0.002 74.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.003 45.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 130.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.006 181.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 181.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.007 130.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.007 185.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.008 261.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.009 111.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.010 111.0
BN (mp-984) <1 0 1> <1 0 0> 0.010 261.7
GaN (mp-804) <1 0 1> <1 0 0> 0.011 287.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.011 111.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.012 130.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.015 45.3
Te2W (mp-22693) <1 1 1> <1 1 1> 0.016 226.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 130.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.016 296.1
Ag (mp-124) <1 1 0> <1 1 0> 0.020 74.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.025 130.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.030 130.9
Cu (mp-30) <1 1 1> <1 0 0> 0.030 183.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.030 130.9
CdS (mp-672) <1 0 0> <1 1 0> 0.031 259.1
CdS (mp-672) <1 1 0> <1 1 0> 0.036 148.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.037 111.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.038 130.9
BN (mp-984) <1 0 0> <1 0 0> 0.044 78.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.044 130.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.044 104.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.047 111.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.049 272.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 26 26 0 0 0
26 25 26 0 0 0
26 26 25 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
-541.3 277.2 277.2 0 0 0
277.2 -541.3 277.2 0 0 0
277.2 277.2 -541.3 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Shear Modulus GV
10 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
25 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
-34.66
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1124 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0001 0.194 3
GaFeNi2 (mp-1065359) 0.0411 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2154 0.030 4
CrFeCoNi (mp-1012640) 0.3607 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
LuSi3 (mp-973668) 0.0001 0.234 2
Sm3Er (mp-972539) 0.0001 0.016 2
PrEr3 (mp-976147) 0.0001 0.031 2
PaGa3 (mp-861982) 0.0001 0.000 2
Pm3Sn (mp-867164) 0.0001 0.000 2
P (mp-674158) 0.0001 3.510 1
Xe (mp-611517) 0.0001 0.005 1
Eu (mp-623532) 0.0001 0.042 1
He (mp-614456) 0.0001 0.009 1
Au (mp-81) 0.0001 0.000 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
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv La
Final Energy/Atom
-4.0340 eV
Corrected Energy
-16.1362 eV
-16.1362 eV = -16.1362 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)