Tags: Lanthanum bromide carbide (3/3/2)

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
-1.304 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.

5.16 g/cm3

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

Decomposes To
Band Gap
0.037 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%)


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
NaZr2CuF11 (mp-559126) 4 0.8864
Tb10Cs3C4Cl21 (mp-571397) 4 0.8371
SrLiGaN2 (mp-568385) 4 0.8906
K3NpO2F5 (mp-559638) 4 0.8300
K3NpO2F5 (mp-9637) 4 0.9046
Ge3Ru2 (mp-21945) 2 1.0379
Nd5Ge3 (mp-1465) 2 1.0402
Ge3Os2 (mp-16610) 2 1.0183
Si3Ru2 (mp-22192) 2 1.0340
Nb2P (mp-581991) 2 1.0198
La5C2I9 (mp-571432) 3 0.7687
La12C6I17 (mp-571323) 3 0.7733
La3C2I3 (mp-569686) 3 0.3563
Ce4C4Br3 (mp-569330) 3 0.7510
Pr5(CBr4)2 (mp-571575) 3 0.7645
Ba2CaCuBi2F14 (mvc-1889) 5 1.0948
TiNb2Zn(PbO3)4 (mp-684723) 5 1.1171
GeH6CI3N (mp-995236) 5 1.1259
K3CrC3N3O4 (mp-565411) 5 1.1110
Sb3WC6O6F17 (mp-699606) 5 1.1202
B (mp-632401) 1 1.5248
B (mp-541848) 1 1.1887
Rb (mp-640416) 1 1.3647
Ga (mp-567540) 1 1.4825
Si (mp-676011) 1 1.4995
Mn2P2C12S(O2F3)4 (mp-581203) 6 1.3318
K3HRhC5N5O (mp-697108) 6 1.3488
Tl2OsCBr2OF3 (mp-556622) 6 1.2843
Sb4IrC5ClO5F22 (mp-555612) 6 1.3271
ZnCrH15N5Cl4F (mp-744625) 6 1.3337
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.5109
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.5157
Na2H4PtC4Br2(N2O)2 (mp-706285) 7 1.4653
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.4124
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.3650
NaCa3UH16C3SO25F (mp-707264) 8 2.2042
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1502
FeP2H24C8S4NClO4 (mp-744839) 8 1.8403
CoP2H24C8S4NClO4 (mp-746679) 8 1.7976
GaCoPH18C9NCl2O3 (mp-605176) 8 1.6132
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
-6.0688 eV
Corrected Energy
-388.4061 eV
-388.4061 eV = -388.4061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 411799

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)