material

LaI3
ID:

mp-27979
DOI:

10.17188/1202119

Tags: Lanthanum iodide

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
NM
Formation Energy / Atom
-1.831 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
4.89 g/cm3

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

Decomposes To
Stable
Band Gap
2.071 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 31596 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.000 277.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.003 173.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.004 69.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.004 277.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.006 277.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.007 165.1
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.007 165.8
Cu (mp-30) <1 1 0> <0 1 1> 0.008 165.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.009 208.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.009 158.8
Si (mp-149) <1 1 1> <0 0 1> 0.009 208.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.011 208.4
GaN (mp-804) <1 1 0> <1 0 1> 0.011 173.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.012 173.3
Si (mp-149) <1 1 0> <0 0 1> 0.012 208.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.012 316.4
InSb (mp-20012) <1 1 0> <0 1 1> 0.014 248.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.015 208.4
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.016 173.3
Ni (mp-23) <1 1 1> <0 0 1> 0.016 277.9
Mg (mp-153) <1 1 0> <1 0 1> 0.017 173.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.017 248.6
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.018 271.2
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.019 248.6
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.019 165.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.022 158.8
GaN (mp-804) <0 0 1> <0 0 1> 0.022 277.9
Au (mp-81) <1 1 1> <0 0 1> 0.023 277.9
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.026 173.3
GaP (mp-2490) <1 1 0> <1 0 1> 0.027 173.3
Al (mp-134) <1 1 0> <0 1 1> 0.034 248.6
Ag (mp-124) <1 1 1> <0 0 1> 0.044 277.9
ZnO (mp-2133) <1 1 1> <0 1 0> 0.044 316.4
PbSe (mp-2201) <1 1 0> <0 1 1> 0.047 165.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.047 277.9
SiC (mp-11714) <1 1 1> <0 1 0> 0.053 271.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.058 135.6
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.060 248.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.060 208.4
GaSb (mp-1156) <1 1 0> <0 1 1> 0.061 165.8
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.068 248.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.069 165.1
PbSe (mp-2201) <1 0 0> <0 1 0> 0.071 271.2
GaSb (mp-1156) <1 0 0> <0 1 0> 0.071 271.2
CdSe (mp-2691) <1 1 0> <0 1 1> 0.073 165.8
CdSe (mp-2691) <1 0 0> <0 1 0> 0.074 271.2
AlN (mp-661) <1 1 0> <1 1 0> 0.078 165.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.078 173.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.082 208.4
Cu (mp-30) <1 0 0> <0 1 0> 0.090 316.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
36 1 13 0 0 0
1 2 1 0 0 0
13 1 37 0 0 0
0 0 0 1 0 0
0 0 0 0 13 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
32 -14.5 -10.6 0 0 0
-14.5 654 -11.9 0 0 0
-10.6 -11.9 31.4 0 0 0
0 0 0 1770 0 0
0 0 0 0 78.8 0
0 0 0 0 0 4580.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
50.85
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.22 0.00 0.00
0.00 3.32 0.00
0.00 0.00 5.09
Dielectric Tensor εij (total)
11.16 0.00 0.00
0.00 3.74 0.00
0.00 0.00 11.14
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.55
Polycrystalline dielectric constant εpoly
(total)
8.68
Refractive Index n
2.13
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaThBr6 (mp-29015) 0.5156 0.053 3
SrThBr6 (mp-29016) 0.5691 0.045 3
BaThBr6 (mp-570615) 0.5417 0.061 3
CeI3 (mp-1025426) 0.1393 0.000 2
NpI3 (mp-504781) 0.1609 0.000 2
PuBr3 (mp-27974) 0.1701 0.000 2
NdBr3 (mp-27975) 0.1306 0.000 2
SmBr3 (mp-27976) 0.1093 0.000 2
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: La I
Final Energy/Atom
-3.9237 eV
Corrected Energy
-33.6639 eV
Uncorrected energy = -31.3899 eV Composition-based energy adjustment (-0.379 eV/atom x 6.0 atoms) = -2.2740 eV Corrected energy = -33.6639 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 31596
Submitted by
User remarks:
  • Lanthanum iodide

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)