material

LiLa3

ID:

mp-976424

DOI:

10.17188/1315285


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
0.138 eV

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

Energy Above Hull / Atom
0.138 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 ↑ ↓

  • 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)
-541.3 277.3 277.3 0 0 0
277.3 -541.3 277.3 0 0 0
277.3 277.3 -541.3 0 0 0
0 0 0 61.1 0 0
0 0 0 0 61.1 0
0 0 0 0 0 61.1
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
-34.60
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
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)