material

LaIn

ID:

mp-20582

DOI:

10.17188/1195725


Tags: Indium lanthanum (1/1)

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
Unknown
Formation Energy / Atom
-0.526 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
6.78 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
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]
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.127 235.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> -0.124 266.8
Ge (mp-32) <1 0 0> <1 0 0> -0.095 31.4
TePb (mp-19717) <1 0 0> <1 0 0> -0.091 204.0
LiF (mp-1138) <1 0 0> <1 0 0> -0.088 141.3
C (mp-48) <1 0 1> <1 0 0> -0.088 251.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.087 313.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> -0.085 141.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> -0.085 44.4
GaAs (mp-2534) <1 0 0> <1 0 0> -0.081 31.4
Ge (mp-32) <1 1 1> <1 0 0> -0.079 282.5
BN (mp-984) <1 1 0> <1 1 0> -0.078 177.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> -0.077 54.4
ZnSe (mp-1190) <1 0 0> <1 0 0> -0.072 31.4
Ge (mp-32) <1 1 0> <1 1 0> -0.072 44.4
LiF (mp-1138) <1 1 1> <1 0 0> -0.072 235.4
BaF2 (mp-1029) <1 1 0> <1 1 0> -0.069 177.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.068 44.4
LiF (mp-1138) <1 1 0> <1 1 0> -0.066 199.8
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.065 31.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> -0.064 199.8
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> -0.064 235.4
Si (mp-149) <1 0 0> <1 0 0> -0.063 31.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> -0.063 44.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> -0.063 329.6
GaAs (mp-2534) <1 1 0> <1 1 0> -0.061 44.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> -0.060 157.0
TiO2 (mp-2657) <0 0 1> <1 0 0> -0.059 204.0
AlN (mp-661) <1 1 0> <1 1 0> -0.058 310.8
InSb (mp-20012) <1 1 0> <1 1 0> -0.056 177.6
ZnSe (mp-1190) <1 1 0> <1 1 0> -0.054 44.4
CdTe (mp-406) <1 1 0> <1 1 0> -0.053 177.6
KCl (mp-23193) <1 0 0> <1 0 0> -0.051 78.5
Cu (mp-30) <1 0 0> <1 0 0> -0.049 62.8
BN (mp-984) <1 0 0> <1 0 0> -0.049 94.2
CeO2 (mp-20194) <1 1 0> <1 1 0> -0.049 44.4
Si (mp-149) <1 1 0> <1 1 0> -0.048 44.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> -0.044 204.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> -0.044 244.2
Ni (mp-23) <1 1 0> <1 1 0> -0.044 66.6
Al (mp-134) <1 0 0> <1 0 0> -0.044 15.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> -0.042 62.8
TiO2 (mp-390) <0 0 1> <1 0 0> -0.042 125.6
GaAs (mp-2534) <1 1 1> <1 0 0> -0.040 282.5
LiGaO2 (mp-5854) <1 0 0> <1 1 1> -0.040 108.7
AlN (mp-661) <1 0 1> <1 0 0> -0.038 188.3
SiC (mp-7631) <1 0 1> <1 0 0> -0.037 251.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> -0.035 15.7
GaP (mp-2490) <1 0 0> <1 0 0> -0.033 31.4
Al (mp-134) <1 1 0> <1 1 0> -0.033 22.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
0 -5 -5 0 0 0
-5 0 -5 0 0 0
-5 -5 0 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
90.9 -93.1 -93.1 0 0 0
-93.1 90.9 -93.1 0 0 0
-93.1 -93.1 90.9 0 0 0
0 0 0 30.8 0 0
0 0 0 0 30.8 0
0 0 0 0 0 30.8
Shear Modulus GV
21 GPa
Bulk Modulus KV
-4 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
-4 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
-4 GPa
Elastic Anisotropy
12.05
Poisson's Ratio
-6.63

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: In_d La
Final Energy/Atom
-4.3499 eV
Corrected Energy
-8.6999 eV
-8.6999 eV = -8.6999 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51948

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)