material

Br3N

ID:

mp-36891

DOI:

10.17188/1207262

Warnings: [?]
  1. Volume change > 20.0%

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
Unknown
Formation Energy / Atom
1.864 eV

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

Energy Above Hull / Atom
1.864 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.

Density
5.07 g/cm3

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

Decomposes To
N2 + Br
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]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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.

Substrates

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) <0 0 1> <1 0 0> 239.9
GaN (mp-804) <1 1 0> <1 1 0> 271.4
AlN (mp-661) <0 0 1> <1 0 0> 335.9
AlN (mp-661) <1 0 0> <1 1 1> 249.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 239.9
GaAs (mp-2534) <1 1 0> <1 1 0> 135.7
GaAs (mp-2534) <1 1 1> <1 0 0> 287.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 191.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 335.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 203.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 271.4
DyScO3 (mp-31120) <1 0 1> <1 1 1> 166.2
CdS (mp-672) <1 1 0> <1 1 0> 203.6
LiF (mp-1138) <1 1 1> <1 0 0> 144.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 271.4
InAs (mp-20305) <1 0 0> <1 0 0> 191.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 135.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 287.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 67.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 83.1
CdS (mp-672) <1 0 0> <1 0 0> 144.0
BN (mp-984) <1 0 0> <1 0 0> 239.9
Al (mp-134) <1 1 0> <1 1 0> 67.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 203.6
MgO (mp-1265) <1 1 0> <1 1 0> 203.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 166.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 166.2
PbS (mp-21276) <1 1 0> <1 1 0> 203.6
GaP (mp-2490) <1 0 0> <1 0 0> 239.9
GaP (mp-2490) <1 1 1> <1 1 0> 271.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 271.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> 166.2
Ni (mp-23) <1 0 0> <1 1 1> 249.3
Ni (mp-23) <1 1 0> <1 0 0> 239.9
PbSe (mp-2201) <1 0 0> <1 0 0> 191.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 271.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 135.7
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 271.4
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 166.2
Si (mp-149) <1 0 0> <1 0 0> 239.9
Au (mp-81) <1 1 0> <1 1 0> 271.4
WS2 (mp-224) <0 0 1> <1 0 0> 239.9
WS2 (mp-224) <1 0 0> <1 1 0> 135.7
NaCl (mp-22862) <1 1 0> <1 1 0> 135.7
NaCl (mp-22862) <1 1 1> <1 1 0> 271.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 239.9
SiC (mp-8062) <1 0 0> <1 0 0> 96.0
TiO2 (mp-390) <1 0 0> <1 0 0> 191.9
CsI (mp-614603) <1 0 0> <1 0 0> 239.9
CsI (mp-614603) <1 1 0> <1 1 0> 271.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 26 26 0 0 0
26 42 26 0 0 0
26 26 42 0 0 0
0 0 0 -89 0 0
0 0 0 0 -89 0
0 0 0 0 0 -89
Compliance Tensor Sij (10-12Pa-1)
44 -16.6 -16.6 0 0 0
-16.6 44 -16.6 0 0 0
-16.6 -16.6 44 0 0 0
0 0 0 -11.2 0 0
0 0 0 0 -11.2 0
0 0 0 0 0 -11.2
Shear Modulus GV
-50 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
-13 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
-15.50
Poisson's Ratio
0.75

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
Cu3Sb (mp-2002) 0.0000 0.174 2
Li3Au (mp-11247) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.045 2
Fe3Si (mp-2199) 0.0000 0.000 2
SmMg3 (mp-30779) 0.0000 0.000 2
YInAg2 (mp-569823) 0.0000 0.000 3
GdMg2Ag (mp-20149) 0.0000 0.093 3
Li2InIr (mp-567200) 0.0000 0.099 3
YbNi2Sn (mp-570899) 0.0000 0.051 3
MnAlNi2 (mp-4922) 0.0000 0.000 3
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
I (mp-684663) 0.0000 0.455 1
Zr (mp-41) 0.0000 0.086 1
Hf (mp-100) 0.0000 0.183 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Br N
Final Energy/Atom
-1.3454 eV
Corrected Energy
-5.3817 eV
-5.3817 eV = -5.3817 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)