Tags: Calcium nitride tetraindide (19/7/2)

Material Details

Final Magnetic Moment
-0.002 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
-0.770 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.

3.54 g/cm3

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

Decomposes To
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
Fm3m [225]
-F 4 2 3
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.

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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
K2LiAlH6 (mp-23774) 4 0.8092
Cs5CaNi4F15 (mp-566800) 4 0.7813
Ba3NaRu2O9 (mp-555258) 4 0.7836
Ba3CaRu2O9 (mp-541485) 4 0.7845
Ba3ErMn2O9 (mp-566430) 4 0.8045
PtI4 (mp-669496) 2 0.9099
OsCl4 (mp-571035) 2 0.9702
AuF5 (mp-30103) 2 1.1788
VF4 (mp-765233) 2 1.1305
Rb6O (mp-540855) 2 1.1556
Na3IO (mp-769398) 3 0.7642
Ca19Ag8N7 (mp-5669) 3 0.2783
K4I2O9 (mp-27764) 3 0.7047
Sr19In8N7 (mp-641775) 3 0.3371
CsMnF3 (mp-558702) 3 0.8020
Na3Ca7Ti7Nb3O30 (mp-695506) 5 1.0251
Cs4KLiFe2F12 (mp-561000) 5 0.9008
Na3Sr7Ta3Ti7O30 (mp-40519) 5 1.0002
Cs4KLiGa2F12 (mp-15079) 5 0.8986
Ba3La3Ti4NbO18 (mp-677222) 5 0.9673
Pu (mp-542606) 1 1.8438
Ta (mp-569794) 1 1.6202
Ta (mp-42) 1 1.6032
U (mp-93) 1 1.8161
Ga (mp-567540) 1 1.7555
AgSbTe6S16(OF5)6 (mp-555028) 6 1.4148
Ba3LaZnReWO12 (mp-705508) 6 1.2028
Cs2RuH4NCl5O3 (mp-707803) 6 1.3788
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 6 1.4235
AsCS2N2OF5 (mp-554876) 6 1.5123
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.6735
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.6762
K2H4PtC6S6(N3O)2 (mp-696056) 7 1.6387
ReAsC5SNO5F7 (mp-565400) 7 1.6319
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.6519
NaCa3UH16C3SO25F (mp-707264) 8 2.7677
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.6200
FeP2H24C8S4NClO4 (mp-744839) 8 2.6875
CoP2H24C8S4NClO4 (mp-746679) 8 2.6315
GaCoPH18C9NCl2O3 (mp-605176) 8 2.4308
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: Ca_sv In_d N
Final Energy/Atom
-4.1650 eV
Corrected Energy
-141.6103 eV
-141.6103 eV = -141.6103 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 155929

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)