Tags: Lithium dieuropium(II) carbodiimide tribromide

Material Details

Final Magnetic Moment
56.000 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
-1.495 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.

5.02 g/cm3

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

Decomposes To
Band Gap
0.745 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
Fd3m [227]
F 4d 2 3 1d
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
Ba4B2N4O (mp-553990) 4 0.7872
Rb3U3Ge2O13 (mp-557381) 4 0.7807
KAg(CN)2 (mp-582994) 4 0.7906
K3U3Si2O13 (mp-558320) 4 0.7442
Nb2Co(P2O7)3 (mp-652471) 4 0.7676
LiN3 (mp-2659) 2 0.9595
Cr5O12 (mp-773920) 2 0.9576
V4O9 (mp-715664) 2 0.9570
NaN3 (mp-22003) 2 0.9581
Mo9O25 (mp-565530) 2 0.9796
PbAuO2 (mp-997014) 3 0.7151
InHO2 (mp-632711) 3 0.6485
Na2HF4 (mp-37458) 3 0.6638
SiP2O7 (mp-1020608) 3 0.6962
Cr2HO4 (mp-33500) 3 0.6941
LiMn3Al2(HO2)6 (mp-762526) 5 0.7037
LiMn3Al2(HO2)6 (mp-690617) 5 0.6937
Sr2LiCBr3N2 (mp-569782) 5 0.0410
LiMn3Al2(HO2)6 (mp-762476) 5 0.6968
Eu4LiC3(IN2)3 (mp-638276) 5 0.6338
B (mp-22046) 1 1.9856
S (mp-655141) 1 1.9235
Ga (mp-567540) 1 1.8793
Si (mp-676011) 1 1.9814
S (mp-608100) 1 2.0036
NaFeBP2H3O10 (mp-541793) 6 1.0632
NaVBP2H3O10 (mp-542218) 6 1.0521
AgSbC2N2(ClF3)2 (mp-556201) 6 1.0970
CaNiBP2H3O10 (mp-25716) 6 1.0318
NaAlBP2H3O10 (mp-24646) 6 1.0211
SbPC3S3N3Cl3O (mp-572601) 7 1.1630
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.2115
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.1968
RuH18C6S3N3ClO3 (mp-706304) 7 1.2145
Al2P2H8C2NO8F (mp-708964) 7 1.2529
NaCa3UH16C3SO25F (mp-707264) 8 2.1644
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.6297
FeP2H24C8S4NClO4 (mp-744839) 8 2.0756
CoP2H24C8S4NClO4 (mp-746679) 8 2.0263
GaCoPH18C9NCl2O3 (mp-605176) 8 1.7399
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
VASP PAW: Eu Li_sv C Br N
Final Energy/Atom
-7.3334 eV
Corrected Energy
-264.0041 eV
-264.0041 eV = -264.0041 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 415050

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)