material

CdCN2
ID:

mp-10969
DOI:

10.17188/1187489

Tags: Cadmium cyanamide

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
NM
Formation Energy / Atom
-0.097 eV

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

Energy Above Hull / Atom
0.000 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
4.60 g/cm3

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

Decomposes To
Stable
Band Gap
2.342 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 95264 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 33.9
CdS (mp-672) <1 0 0> <1 0 0> 0.009 317.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.013 270.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.014 270.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.015 270.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.017 45.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.026 214.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.029 214.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.032 211.4
Al (mp-134) <1 0 0> <1 0 0> 0.032 211.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.033 225.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.035 264.2
Ge (mp-32) <1 0 0> <1 0 0> 0.035 264.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.036 191.9
Te2W (mp-22693) <1 1 1> <0 0 1> 0.036 112.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.039 124.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.039 237.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.040 45.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.041 211.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.042 169.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.042 124.2
Si (mp-149) <1 0 0> <0 0 1> 0.042 237.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.043 304.8
C (mp-66) <1 0 0> <0 0 1> 0.044 90.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.044 191.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.046 259.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.048 146.8
C (mp-66) <1 1 0> <0 0 1> 0.048 90.3
Si (mp-149) <1 1 0> <0 0 1> 0.049 169.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.049 169.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.049 270.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.049 135.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.051 270.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.051 79.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.055 158.5
AlN (mp-661) <1 0 0> <0 0 1> 0.055 124.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.059 317.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.061 264.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.069 270.9
C (mp-48) <0 0 1> <0 0 1> 0.069 101.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.071 214.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.081 146.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.081 270.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.085 270.9
Te2W (mp-22693) <1 0 0> <0 0 1> 0.086 293.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.086 56.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.090 327.4
Au (mp-81) <1 1 1> <0 0 1> 0.094 214.5
Ni (mp-23) <1 1 1> <0 0 1> 0.096 146.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.100 270.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
108 54 69 -1 0 0
54 108 69 1 0 0
69 69 236 0 0 0
-1 1 0 14 0 0
0 0 0 0 14 -1
0 0 0 0 -1 27
Compliance Tensor Sij (10-12Pa-1)
13.4 -5.1 -2.4 1 0 0
-5.1 13.4 -2.4 -1 0 0
-2.4 -2.4 5.6 0 0 0
1 -1 0 70.4 0 0
0 0 0 0 70.4 2.1
0 0 0 0 2.1 37.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
1.82
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.39 -0.00 0.00
-0.00 3.39 0.00
0.00 0.00 6.52
Dielectric Tensor εij (total)
9.20 -0.00 -0.00
-0.00 9.20 0.00
-0.00 0.00 19.49
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.43
Polycrystalline dielectric constant εpoly
(total)
12.63
Refractive Index n
2.10
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCN2 (mp-12335) 0.1388 0.064 3
CaCN2 (mp-4124) 0.0350 0.000 3
MgCN2 (mp-9166) 0.1542 0.000 3
NaHF2 (mp-27837) 0.0694 0.000 3
SrCN2 (mp-12317) 0.1607 0.000 3
NaCNO (mp-546500) 0.2080 0.000 4
NaAg(CN)2 (mp-568422) 0.4989 0.217 4
NaCSN (mp-6633) 0.6652 0.000 4
KAg(CN)2 (mp-582994) 0.6038 0.191 4
KAu(CN)2 (mp-672348) 0.5869 0.117 4
NaN3 (mp-22003) 0.2786 0.000 2
NaN3 (mp-570538) 0.3735 0.000 2
NaN3 (mp-1066400) 0.1523 0.002 2
NaN3 (mp-1064952) 0.3568 0.002 2
LiN3 (mp-2659) 0.3488 0.000 2
Sr2LiCBr3N2 (mp-569782) 0.6869 0.000 5
LiEu2CBr3N2 (mp-568863) 0.6927 0.000 5
K2NaAg3(CN)6 (mp-6855) 0.6838 0.207 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: Cd C N
Final Energy/Atom
-6.6066 eV
Corrected Energy
-27.1485 eV
Uncorrected energy = -26.4265 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -27.1485 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 95264
Submitted by
User remarks:
  • Cadmium cyanamide

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)