Tags: Sodium barium calcium nitride (21/14/1/6)

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
-0.272 eV

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

Energy Above Hull / Atom
0.003 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.

2.48 g/cm3

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

Decomposes To
Ba14Na14CaN6 + Na
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/m [12]
-C 2y
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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
HgSb3XeF17 (mp-559509) 4 0.5408
SnSb2As2F18 (mp-554260) 4 0.5845
Ba14Na11Li5N6 (mp-645700) 4 0.5253
Ba14Na17CaN6 (mp-542834) 4 0.3710
SbCSF11 (mp-558893) 4 0.4171
In5Cl9 (mp-28112) 2 0.6617
Sb4F15 (mp-28180) 2 0.6641
SbF4 (mp-556425) 2 0.6048
Sb7F29 (mp-29369) 2 0.6389
SeBr4 (mp-651332) 2 0.6263
Ba2ScCl7 (mp-573888) 3 0.5534
Ba3Y2Br12 (mp-768402) 3 0.5441
Ba3(YI6)2 (mp-776463) 3 0.5302
Ba2ScCl7 (mp-669476) 3 0.5372
Ba2Co2F11 (mvc-10169) 3 0.5216
BaLa5TiCr5O18 (mp-694922) 5 0.6421
NiAs3H3OF18 (mp-604978) 5 0.6072
Sb3As2S14(IF8)3 (mp-554195) 5 0.5859
Ba2La4Mn5SnO18 (mp-743694) 5 0.6369
Na2SrNd2Ti5O15 (mp-532802) 5 0.6185
B (mp-161) 1 0.9103
B (mp-570602) 1 1.0669
B (mp-632401) 1 1.0293
Ga (mp-567540) 1 0.8987
Co (mp-669382) 1 1.0703
NaCrH22N6(Cl2O)2 (mp-850503) 6 0.7358
SbH3CSCl6O (mp-561214) 6 0.7553
Te2As2Se8S(OF6)2 (mp-557236) 6 0.6643
GaH36C12S6(IO2)3 (mp-24280) 6 0.7562
CrH36C12S6(ClO2)3 (mp-25498) 6 0.7423
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.7175
SbTe7SXeCl(OF4)9 (mp-581488) 7 0.7367
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.9026
ReAsC5SNO5F7 (mp-565400) 7 0.8882
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 0.7841
NaCa3UH16C3SO25F (mp-707264) 8 1.3574
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.2644
FeP2H24C8S4NClO4 (mp-744839) 8 1.3562
CoP2H24C8S4NClO4 (mp-746679) 8 1.2735
GaCoPH18C9NCl2O3 (mp-605176) 8 1.2123
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 Na_pv Ca_sv N
Final Energy/Atom
-2.7539 eV
Corrected Energy
-115.6627 eV
-115.6627 eV = -115.6627 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 81847

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)