Tags: Trilanthanum triiodide monoethanide

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
Formation Energy / Atom
-1.061 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.

5.60 g/cm3

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

Decomposes To
Band Gap
0.137 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
C2221 [20]
C 2c 2
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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


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.


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

Explanation of similarity distance measure: Documentation.
material # of elements distance
CaU(MoO4)4 (mp-567297) 4 0.8795
K5U2O4F9 (mp-557888) 4 0.8306
Ba2BiSbO6 (mp-643903) 4 0.8570
Tb10Cs3C4Cl21 (mp-571397) 4 0.8677
SrLiGaN2 (mp-568385) 4 0.8557
V3F10 (mp-768262) 2 0.9070
Ge3Ru2 (mp-21945) 2 0.9616
Si3Os2 (mp-16608) 2 0.9355
Ge3Os2 (mp-16610) 2 0.9260
Si3Ru2 (mp-22192) 2 0.9188
Na7Au5S6 (mp-28856) 3 0.7360
La5C2I9 (mp-571432) 3 0.6431
La3C2Br3 (mp-29994) 3 0.3563
Ce4C4Br3 (mp-569330) 3 0.6791
Pr5C2Br9 (mp-29416) 3 0.7243
Ba2CaCuBi2F14 (mvc-1889) 5 1.0712
K3GeH2NO3 (mp-697540) 5 1.1206
HgSb4C2(OF11)2 (mp-556903) 5 1.0745
K3CrC3N3O4 (mp-565411) 5 1.0754
Sb3WC6O6F17 (mp-699606) 5 1.0303
B (mp-570602) 1 1.4832
B (mp-541848) 1 1.0621
Rb (mp-640416) 1 1.3093
Ga (mp-567540) 1 1.3696
Si (mp-676011) 1 1.4540
Mn2P2C12S(O2F3)4 (mp-581203) 6 1.3041
K3HRhC5N5O (mp-697108) 6 1.2957
Sb4IrC5ClO5F22 (mp-555612) 6 1.2776
K2Zr2ZnH12(OF2)6 (mp-707219) 6 1.3038
Fe3MoC11SeS3O11 (mp-683831) 6 1.2987
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.5172
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.4988
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.4443
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.4114
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.3930
NaCa3UH16C3SO25F (mp-707264) 8 2.1912
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1844
FeP2H24C8S4NClO4 (mp-744839) 8 1.7871
CoP2H24C8S4NClO4 (mp-746679) 8 1.7479
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5688
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-5.7838 eV
Corrected Energy
-370.1619 eV
-370.1619 eV = -370.1619 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 409941

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)