material

PbCN2

ID:

mp-619032

DOI:

10.17188/1277962


Tags: Lead Cyanamide High pressure experimental phase

Material Details

Final Magnetic Moment
0.001 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
-0.070 eV

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

Energy Above Hull / Atom
0.003 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
6.20 g/cm3

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

Decomposes To
PbCN2
Band Gap
1.732 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

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]
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.003 43.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.008 306.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 306.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.009 131.2
GaN (mp-804) <1 0 0> <1 0 1> 0.009 285.0
AlN (mp-661) <1 1 1> <0 0 1> 0.015 284.3
GaN (mp-804) <1 1 0> <0 0 1> 0.016 87.5
GaN (mp-804) <0 0 1> <1 0 1> 0.016 71.2
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.019 153.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.023 248.0
Au (mp-81) <1 1 0> <0 0 1> 0.023 196.8
BN (mp-984) <0 0 1> <0 1 1> 0.023 260.4
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.024 208.3
CsI (mp-614603) <1 1 0> <0 0 1> 0.024 87.5
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.025 312.5
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.026 248.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.029 240.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.029 67.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.029 131.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.031 240.6
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.031 284.3
Ag (mp-124) <1 1 0> <0 0 1> 0.032 196.8
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.036 260.4
Te2W (mp-22693) <0 1 0> <1 0 1> 0.038 213.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.040 165.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.040 248.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.040 71.2
Cu (mp-30) <1 0 0> <0 0 1> 0.041 284.3
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.042 312.5
C (mp-66) <1 1 0> <0 0 1> 0.043 196.8
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.043 284.3
C (mp-48) <0 0 1> <0 0 1> 0.044 175.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.045 43.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.045 175.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.047 284.3
Mg (mp-153) <1 0 0> <1 0 1> 0.048 213.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.048 284.3
TePb (mp-19717) <1 0 0> <0 1 1> 0.048 260.4
C (mp-48) <1 0 0> <0 1 0> 0.048 94.5
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.048 208.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.051 165.3
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.052 260.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.055 141.8
BN (mp-984) <1 0 0> <0 0 1> 0.057 175.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.057 256.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.059 109.4
SiC (mp-11714) <1 0 0> <0 1 1> 0.061 156.3
CdS (mp-672) <1 1 0> <0 0 1> 0.065 196.8
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.065 189.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.067 71.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 16 28 0 0 0
16 26 6 0 0 0
28 6 63 0 0 0
0 0 0 -1 0 0
0 0 0 0 16 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
16.2 -8.7 -6.3 0 0 0
-8.7 44.3 -0.6 0 0 0
-6.3 -0.6 18.7 0 0 0
0 0 0 -1325.2 0 0
0 0 0 0 62.4 0
0 0 0 0 0 118.9
Shear Modulus GV
13 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
-5 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
-17.50
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HgHOF (mp-23844) 0.7120 0.000 4
RbAu(CN)2 (mp-568381) 0.6907 0.118 4
V2O5 (mvc-11086) 0.7416 0.056 2
Tl2CN2 (mp-570443) 0.7323 0.000 3
PbCN2 (mp-19727) 0.4386 0.000 3
KAgC2(SN)2 (mp-680197) 0.7196 0.091 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
None
U Values
--
Pseudopotentials
VASP PAW: Pb_d C N
Final Energy/Atom
-7.2813 eV
Corrected Energy
-116.5009 eV
-116.5009 eV = -116.5009 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16600
Submitted by
User remarks:
  • Lead Cyanamide
  • 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)