material

LaIn

ID:

mp-20582

DOI:

10.17188/1195725


Tags: Indium lanthanum (1/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.505 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

Electronic Structure

Topological data for ICSD ID 51948 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.063 3
YbPrPd2 (mp-981530) 0.0000 0.007 3
YTmAl2 (mp-980662) 0.0000 0.016 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.164 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.228 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.115 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: La In_d
Final Energy/Atom
-4.3488 eV
Corrected Energy
-8.6976 eV
-8.6976 eV = -8.6976 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51948
Submitted by
User remarks:
  • Indium lanthanum (1/1)

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)