Tags: Barium lithium nitride (39/80/9)

Material Details

Final Magnetic Moment
1.084 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
-0.067 eV

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

Energy Above Hull / Atom
0.062 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.

2.54 g/cm3

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

Decomposes To
Li3N + Li + Ba
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
I42m [121]
I 4 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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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
Ba10LiW7O30 (mp-773964) 4 1.0269
AsSe3(ClF2)3 (mp-23575) 4 1.0308
Ba14Na21CaN6 (mp-570644) 4 0.9747
ReTe5O6F25 (mp-649177) 4 1.0213
K3LiNb6O15 (mp-773049) 4 1.0143
Sb11F43 (mp-28294) 2 1.1363
Sb4F15 (mp-28180) 2 1.0585
SbF4 (mp-556425) 2 1.0563
Sb2F7 (mp-28062) 2 1.1929
Sb7F29 (mp-29369) 2 1.0876
ThNb4O12 (mp-862893) 3 0.9629
Ba11(Nb3S14)2 (mp-676580) 3 0.9852
AuXe2F17 (mp-644828) 3 1.0087
Ba2Co2F11 (mvc-10169) 3 0.9961
K6Nb11O30 (mp-863370) 3 0.9950
Ba2La2Mn(WO6)2 (mp-566048) 5 1.0816
Ba3La3Mn2(WO6)3 (mp-705482) 5 1.0893
Ba3La3Ti4NbO18 (mp-677222) 5 1.0886
Ba6Ru2Pt(ClO6)2 (mp-554949) 5 1.0315
Ba6Nb2Ir(ClO6)2 (mp-558113) 5 0.9403
Pu (mp-542606) 1 1.7384
Ta (mp-569794) 1 1.6708
Ta (mp-42) 1 1.6737
Ga (mp-567540) 1 1.6576
Co (mp-669382) 1 1.7412
Ba3LaZnReWO12 (mp-705508) 6 1.3269
Sb4IrC5ClO5F22 (mp-555612) 6 1.2903
Te2As2Se8S(OF6)2 (mp-557236) 6 1.3159
AlH36C12S6(ClO2)3 (mp-24764) 6 1.2544
CrH36C12S6(ClO2)3 (mp-25498) 6 1.2903
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.3528
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.3958
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.5548
ReAsC5SNO5F7 (mp-565400) 7 1.5830
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.4167
NaCa3UH16C3SO25F (mp-707264) 8 2.5698
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.1483
FeP2H24C8S4NClO4 (mp-744839) 8 2.3501
CoP2H24C8S4NClO4 (mp-746679) 8 2.3259
GaCoPH18C9NCl2O3 (mp-605176) 8 2.1181
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: Ba_sv Li_sv N
Final Energy/Atom
-2.4065 eV
Corrected Energy
-308.0298 eV
-308.0298 eV = -308.0298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 416656
  • 240700

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)