Tags: Lanthanum nickel carbide (2/22/3)

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
-0.108 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.019 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.

8.47 g/cm3

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

Decomposes To
C + Ni + LaNi5
Band Gap
0.012 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
Cmce [64]
-C 2bc 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


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FWHM: 0 eV

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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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
MoSe2 (mp-1634) <1 1 0> <0 0 1> 171.2
WSe2 (mp-1821) <1 1 0> <0 1 0> 167.6
Up to 50 entries displayed.
minimal coincident interface area.


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
CsMo3Br3Cl4 (mp-581922) 4 1.0611
OsXe(O2F3)2 (mp-559268) 4 1.0600
Sr15Fe10(Bi5O23)2 (mp-617430) 4 1.0843
BaHgRuO5 (mp-560702) 4 1.0284
MoSeCl7O (mp-573045) 4 1.0310
IF7 (mp-685157) 2 1.1119
Si2Ni3 (mp-29667) 2 1.1694
XeF6 (mp-641678) 2 1.1577
Fe12As5 (mp-17977) 2 1.1117
Fe2S (mp-684641) 2 1.0166
La2W2O9 (mp-32538) 3 0.9707
Dy2W2O9 (mp-772682) 3 0.9738
Gd2W2O9 (mp-770907) 3 0.9397
Ce2Ni22C3 (mp-569096) 3 0.1725
Te10Mo3I10 (mp-505260) 3 0.9931
Ba2CaCuSn2F14 (mvc-2039) 5 1.2708
Ba2ZnCuSn2F14 (mvc-2068) 5 1.2453
La5Ti6S3(ClO5)3 (mp-690978) 5 1.1784
La3NbSe2(O2F)2 (mp-558478) 5 1.2041
Na9CaTa9TiO30 (mp-693144) 5 1.3136
Pu (mp-542606) 1 1.3920
Ta (mp-569794) 1 1.4787
U (mp-93) 1 1.4572
Ga (mp-567540) 1 1.4078
Co (mp-669382) 1 1.3018
Na2Ca9NdY5HoF41 (mp-720432) 6 1.5472
Bi6As9Se4S10(O4F13)5 (mp-556278) 6 1.5949
Cs3KRe6C6(S4N3)2 (mp-555611) 6 1.5273
Sb4IrC5ClO5F22 (mp-555612) 6 1.4617
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 1.5771
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.6802
KV2H2C8N2(OF)5 (mp-743936) 7 1.7132
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.6909
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.6951
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.7555
NaCa3UH16C3SO25F (mp-707264) 8 2.4647
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.3182
FeP2H24C8S4NClO4 (mp-744839) 8 1.9670
CoP2H24C8S4NClO4 (mp-746679) 8 1.9831
GaCoPH18C9NCl2O3 (mp-605176) 8 1.9044
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: La Ni_pv C
Final Energy/Atom
-6.2052 eV
Corrected Energy
-670.1661 eV
-670.1661 eV = -670.1661 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 57051

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)