material

B2(CN2)3

ID:

mp-989460

DOI:

10.17188/1316802

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
Non-magnetic
Formation Energy / Atom
-0.347 eV

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

Energy Above Hull / Atom
0.188 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
0.99 g/cm3

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

Decomposes To
BN + C + N2
Band Gap
2.824 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
  • 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%)

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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H2C2N2O (mp-707727) 0.6074 0.195 4
C3N (mp-1014333) 0.7370 0.652 2
B2(CN2)3 (mp-989461) 0.2916 0.227 3
B2(CN2)3 (mp-989472) 0.3552 0.210 3
AgC4N3 (mp-29672) 0.6798 0.344 3
AgH2C2N3O (mp-707277) 0.7179 0.109 5
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
10
U Values
--
Pseudopotentials
VASP PAW: B C N
Final Energy/Atom
-8.4147 eV
Corrected Energy
-92.5616 eV
-92.5616 eV = -92.5616 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)