Tags: Cesium nonapraseodymium niobium pentadecabromide hexanitride

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
-1.852 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.

4.94 g/cm3

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

Decomposes To
Band Gap
2.326 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
P63/m [176]
-P 6c
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

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.


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]
GaN (mp-804) <1 0 1> <1 0 0> 172.9
CdS (mp-672) <1 0 0> <1 0 0> 172.9
SiC (mp-8062) <1 1 1> <0 0 1> 134.7
LaF3 (mp-905) <0 0 1> <0 0 1> 134.7
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.

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
BaAlSn4O7 (mvc-16106) 4 0.5038
BaYSn4O7 (mvc-1155) 4 0.5194
BaAlSn4O7 (mvc-1162) 4 0.5040
BaYSn4O7 (mvc-16174) 4 0.5145
Sr8Si2PtO14 (mp-561245) 4 0.5586
Tb5Br8 (mp-31007) 2 0.6898
Nb10Ge7 (mp-29735) 2 0.7216
Ho2Sb5 (mp-11140) 2 0.7271
Ba4P3 (mp-28823) 2 0.6306
Sr4As3 (mp-29424) 2 0.5507
Sr8(TiS3)7 (mp-676818) 3 0.5096
Ba6Fe8S15 (mp-27489) 3 0.5526
KInBr3 (mp-28529) 3 0.5048
Ba2CoCl6 (mp-29812) 3 0.5588
La2Cu2O5 (mp-654033) 3 0.5611
Ba2Tl2Zn2Fe3O10 (mvc-3064) 5 0.6360
Ba2Mg2Tl2Fe3O10 (mvc-3096) 5 0.6354
Sr3La21Zn2(Cu5O24)2 (mp-532700) 5 0.6837
Sr8Tl3Cr(CuO5)4 (mp-565938) 5 0.6134
Sr2La14Zn3Cu5O32 (mp-695252) 5 0.6854
B (mp-161) 1 0.9759
B (mp-632401) 1 1.1367
Rb (mp-640416) 1 1.1412
Ga (mp-567540) 1 0.9083
Si (mp-676011) 1 1.1107
NbSe2SN2ClF6 (mp-560589) 6 0.8240
AsC4S2Cl2O2F13 (mp-560424) 6 0.7381
Na2Sr2Al2PO4F9 (mp-558954) 6 0.7660
Ba4Na3Nd3P6(O12F)2 (mp-720230) 6 0.8366
LiCoH24C8(N2O3)4 (mp-600348) 6 0.8428
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.9605
SbTe7SXeCl(OF4)9 (mp-581488) 7 0.9176
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.7441
RuH24C7S3NCl3O4 (mp-738597) 7 1.0017
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9358
NaCa3UH16C3SO25F (mp-707264) 8 1.4820
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3511
FeP2H24C8S4NClO4 (mp-744839) 8 1.2844
CoP2H24C8S4NClO4 (mp-746679) 8 1.2375
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3140
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: Cs_sv Pr_3 Nb_pv Br N
Final Energy/Atom
-5.7933 eV
Corrected Energy
-370.7729 eV
-370.7729 eV = -370.7729 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 77646

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)