material

CBrN

ID:

mp-27989

DOI:

10.17188/1202129


Tags: Bromine(I) cyanide High pressure experimental phase

Material Details

Final Magnetic Moment
0.004 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.366 eV

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

Energy Above Hull / Atom
0.366 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
2.17 g/cm3

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

Decomposes To
Br + N2 + C
Band Gap
5.100 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 1> <0 1 0> 0.000 113.0
C (mp-48) <1 0 0> <1 0 1> 0.001 134.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.002 110.2
LaF3 (mp-905) <1 0 0> <1 1 0> 0.002 324.4
Te2W (mp-22693) <1 0 0> <0 1 0> 0.002 197.7
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.002 197.7
Si (mp-149) <1 1 1> <1 0 1> 0.002 312.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 76.2
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.002 139.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 76.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.002 113.0
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.002 177.9
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.002 89.4
LaF3 (mp-905) <1 0 1> <1 1 0> 0.002 139.0
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.002 197.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.002 279.6
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.002 312.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.002 324.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.003 46.3
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.003 338.9
CaCO3 (mp-3953) <1 1 0> <0 1 1> 0.003 152.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.003 127.1
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.003 56.5
GaN (mp-804) <0 0 1> <0 1 0> 0.004 141.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.004 127.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.004 197.7
C (mp-48) <0 0 1> <0 1 1> 0.004 190.0
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.004 303.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.005 225.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 0> 0.005 185.4
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.005 310.6
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.005 110.2
Cu (mp-30) <1 0 0> <0 1 0> 0.005 169.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.005 324.4
Mg (mp-153) <1 0 0> <0 1 0> 0.005 197.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.006 183.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.006 183.7
Cu (mp-30) <1 1 0> <0 1 0> 0.006 56.5
Te2W (mp-22693) <1 1 1> <1 1 0> 0.006 231.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.006 203.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.006 225.9
C (mp-66) <1 1 1> <0 1 0> 0.006 113.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.007 76.2
InP (mp-20351) <1 1 1> <1 1 0> 0.007 185.4
GaN (mp-804) <1 1 1> <0 1 1> 0.007 341.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.007 254.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.007 113.0
Te2W (mp-22693) <1 0 1> <0 1 0> 0.007 197.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.008 139.0
InSb (mp-20012) <1 1 0> <0 1 0> 0.008 254.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 1 0 0 0 0
1 2 1 0 0 0
0 1 2 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
19.6 -18.3 7.9 0 0 0
-18.3 787.2 -468.2 0 0 0
7.9 -468.2 708 0 0 0
0 0 0 867.9 0 0
0 0 0 0 3271.2 0
0 0 0 0 0 742.8
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
29.01
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CIN (mp-30068) 0.4545 0.460 3
CNCl (mp-27502) 0.2744 0.328 3
HCN (mp-644272) 0.5587 0.383 3
HCN (mp-644385) 0.6237 0.380 3
CSO (mp-28240) 0.6354 0.107 3
KrF2 (mp-30009) 0.7003 0.007 2
KrF2 (mp-558928) 0.6433 0.000 2
CaC2 (mp-1061823) 0.5834 4.215 2
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
None
U Values
--
Pseudopotentials
VASP PAW: C N Br
Final Energy/Atom
-5.9024 eV
Corrected Energy
-35.4142 eV
-35.4142 eV = -35.4142 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31694
Submitted by
User remarks:
  • Bromine(I) cyanide
  • High pressure experimental phase

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)