Tags: Dodecaneodymium triethanide heptadecaiodide

Material Details

Final Magnetic Moment
2.000 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
-1.151 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.

5.31 g/cm3

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

Decomposes To
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
C2/c [15]
-C 2yc
Point Group
Crystal System

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


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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Zr2AgPdF11 (mp-14651) 4 0.8519
K5U2O4F9 (mp-557888) 4 0.7917
Sr3U(Te2O7)2 (mp-555451) 4 0.8150
K3UO2F5 (mp-6785) 4 0.7162
K3NpO2F5 (mp-9637) 4 0.7779
Sm11Br24 (mp-684193) 2 0.9759
U2O5 (mp-647814) 2 0.9732
W18O49 (mp-19529) 2 0.9866
W8O21 (mp-579377) 2 0.9101
W18O49 (mp-567091) 2 0.9854
Pr12C6I17 (mp-23409) 3 0.0458
La12C6I17 (mp-571323) 3 0.1316
La7C3I10 (mp-567729) 3 0.5003
Dy12C6I17 (mp-567858) 3 0.1967
Ce12C6I17 (mp-684020) 3 0.2472
K2IrCBr5O (mp-648833) 5 0.9959
Sr5La3Mn8(O5F)4 (mp-698712) 5 1.0689
TiNb2Zn(PbO3)4 (mp-684723) 5 1.0309
K3CrC3N3O4 (mp-565411) 5 0.9984
Sr7SmFe4(MoO6)4 (mp-694963) 5 1.0409
B (mp-161) 1 1.6697
B (mp-570602) 1 1.6576
B (mp-632401) 1 1.6318
B (mp-541848) 1 1.4440
Ga (mp-567540) 1 1.5472
Sb2Te3MoC4(OF3)4 (mp-579505) 6 1.2345
NaCrH22N6(Cl2O)2 (mp-850503) 6 1.2104
Tl2OsCBr2OF3 (mp-556622) 6 1.2143
ZnCrH15N5Cl4F (mp-744625) 6 1.1410
K2Zr2ZnH12(OF2)6 (mp-707219) 6 1.2843
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.4478
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.4239
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.4295
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.4824
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.2667
NaCa3UH16C3SO25F (mp-707264) 8 2.2711
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.0122
FeP2H24C8S4NClO4 (mp-744839) 8 2.1344
CoP2H24C8S4NClO4 (mp-746679) 8 2.0692
GaCoPH18C9NCl2O3 (mp-605176) 8 1.7315
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
-5.1048 eV
Corrected Energy
-357.3364 eV
-357.3364 eV = -357.3364 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 417389

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)