material

LiLa3

ID:

mp-973415

DOI:

10.17188/1314103


Material Details

Final Magnetic Moment
0.021 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
0.144 eV

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

Energy Above Hull / Atom
0.144 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
5.48 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Al2O3 (mp-1143) <1 0 0> <0 0 1> -0.682 188.4
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.676 329.8
CdSe (mp-2691) <1 1 0> <0 0 1> -0.648 329.8
PbSe (mp-2201) <1 1 0> <0 0 1> -0.648 329.8
GaSb (mp-1156) <1 1 0> <0 0 1> -0.647 329.8
CdSe (mp-2691) <1 0 0> <0 0 1> -0.424 235.5
GaSb (mp-1156) <1 0 0> <0 0 1> -0.419 235.5
SiC (mp-11714) <1 1 1> <0 0 1> -0.419 329.8
PbSe (mp-2201) <1 0 0> <0 0 1> -0.415 235.5
BaF2 (mp-1029) <1 0 0> <0 0 1> -0.410 235.5
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.392 139.3
ZnO (mp-2133) <1 0 0> <1 1 0> -0.356 69.7
LiTaO3 (mp-3666) <0 0 1> <1 0 1> -0.312 185.8
Al2O3 (mp-1143) <1 1 0> <1 1 0> -0.270 209.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> -0.231 278.7
TePb (mp-19717) <1 1 0> <0 0 1> -0.230 235.5
GaTe (mp-542812) <1 0 0> <1 1 0> -0.229 139.3
ZnTe (mp-2176) <1 1 1> <0 0 1> -0.220 188.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> -0.218 185.8
InAs (mp-20305) <1 1 1> <0 0 1> -0.211 188.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> -0.200 139.3
AlN (mp-661) <1 0 0> <1 1 1> -0.200 252.3
TePb (mp-19717) <1 0 0> <0 0 1> -0.196 329.8
LiF (mp-1138) <1 1 1> <0 0 1> -0.190 329.8
Cu (mp-30) <1 0 0> <1 1 1> -0.190 168.2
CdTe (mp-406) <1 1 0> <1 1 1> -0.187 252.3
Al (mp-134) <1 1 1> <0 0 1> -0.180 188.4
InSb (mp-20012) <1 1 0> <1 1 1> -0.179 252.3
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.164 139.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.160 329.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> -0.151 188.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> -0.149 188.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> -0.139 329.8
CaCO3 (mp-3953) <1 0 0> <1 0 1> -0.136 247.8
BaTiO3 (mp-5986) <0 0 1> <1 0 1> -0.131 309.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.129 209.0
KCl (mp-23193) <1 1 0> <0 0 1> -0.127 235.5
ZnO (mp-2133) <1 1 0> <1 0 0> -0.122 120.7
Mg (mp-153) <1 0 0> <0 0 1> -0.119 329.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> -0.119 209.0
CaF2 (mp-2741) <1 1 0> <1 1 0> -0.118 209.0
SiC (mp-11714) <1 1 0> <1 0 0> -0.115 160.9
SiC (mp-7631) <1 1 0> <1 0 0> -0.111 80.4
LaF3 (mp-905) <1 1 1> <1 1 0> -0.111 209.0
SiC (mp-7631) <1 0 0> <1 0 0> -0.107 321.8
SiC (mp-8062) <1 1 0> <1 0 0> -0.105 80.4
Te2W (mp-22693) <1 1 1> <0 0 1> -0.102 235.5
C (mp-66) <1 1 0> <1 0 0> -0.102 160.9
Mg (mp-153) <1 0 1> <1 1 1> -0.099 168.2
WSe2 (mp-1821) <1 1 0> <1 0 1> -0.098 247.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-19 4 -0 -0 -0 -0
4 -19 -0 -0 -0 -0
-0 -0 -2 0 0 -0
0 0 0 2 0 -0
0 -0 0 0 2 0
-0 -0 -0 0 -0 -12
Compliance Tensor Sij (10-12Pa-1)
-56 -12.8 10.1 0 0 0
-12.8 -56 10.1 0 0 0
10.1 10.1 -637.9 0 0 0
0 0 0 544.7 0 0
0 0 0 0 544.7 0
0 0 0 0 0 -86.4
Shear Modulus GV
-4 GPa
Bulk Modulus KV
-4 GPa
Shear Modulus GR
-747 GPa
Bulk Modulus KR
-1 GPa
Shear Modulus GVRH
-376 GPa
Bulk Modulus KVRH
-2 GPa
Elastic Anisotropy
-3.38
Poisson's Ratio
-0.97

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv La
Final Energy/Atom
-4.0280 eV
Corrected Energy
-32.2237 eV
-32.2237 eV = -32.2237 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)