material

B2(CN2)3

ID:

mp-989460

DOI:

10.17188/1316802


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
Non-magnetic
Formation Energy / Atom
-0.357 eV

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

Energy Above Hull / Atom
0.179 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
0.89 g/cm3

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

Decomposes To
BN + N2 + C
Band Gap
2.742 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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 57.2
AlN (mp-661) <0 0 1> <0 0 1> 0.000 229.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 229.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 57.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 175.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 229.0
C (mp-48) <1 1 0> <1 0 1> 0.002 232.6
CdS (mp-672) <1 0 1> <0 0 1> 0.002 229.0
Ge (mp-32) <1 1 1> <0 0 1> 0.003 57.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.003 229.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 229.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 101.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 202.5
BN (mp-984) <1 1 1> <1 0 1> 0.008 232.6
GaN (mp-804) <0 0 1> <0 0 1> 0.008 171.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.011 229.0
C (mp-66) <1 1 0> <0 0 1> 0.011 286.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.012 229.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.013 229.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.014 175.4
Ag (mp-124) <1 0 0> <0 0 1> 0.016 171.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.017 286.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.017 229.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.018 286.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.023 101.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.026 229.0
Au (mp-81) <1 0 0> <0 0 1> 0.027 171.7
AlN (mp-661) <1 0 0> <1 0 0> 0.029 202.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.031 101.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.037 229.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.041 229.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.042 57.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.047 229.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.050 229.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.053 229.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.054 286.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.064 286.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.069 286.2
Ag (mp-124) <1 1 0> <0 0 1> 0.075 286.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 229.0
Ge (mp-32) <1 1 0> <0 0 1> 0.077 229.0
Ni (mp-23) <1 0 0> <1 1 1> 0.078 184.5
Ni (mp-23) <1 1 0> <0 0 1> 0.080 286.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.088 229.0
Au (mp-81) <1 1 0> <0 0 1> 0.107 286.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.116 229.0
C (mp-48) <1 1 1> <0 0 1> 0.117 229.0
Al (mp-134) <1 1 0> <0 0 1> 0.119 286.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.121 171.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.129 286.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 15 -0 -0 -0 0
15 17 -0 0 0 0
-0 -0 3 0 0 -0
-0 0 0 -0 -0 0
-0 0 0 -0 -0 -0
0 0 -0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
195.3 -163.7 1.4 -340.6 0 0
-163.7 195.3 1.4 340.6 0 0
1.4 1.4 352.4 0 0 0
-340.6 340.6 0 -4040.9 0 0
0 0 0 0 -4040.9 -681.2
0 0 0 0 -681.2 717.9
Shear Modulus GV
2 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
-13.12
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B2(CN2)3 (mp-989461) 0.3358 0.188 3
B2(CN2)3 (mp-989472) 0.2083 0.171 3
C3N (mp-1014333) 0.6793 0.651 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: B C N
Final Energy/Atom
-8.4243 eV
Corrected Energy
-92.6671 eV
-92.6671 eV = -92.6671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)