material

MgCN2

ID:

mp-9166

DOI:

10.17188/1313026


Tags: Magnesium 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
Unknown
Formation Energy / Atom
-0.809 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
2.39 g/cm3

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

Decomposes To
Stable
Band Gap
3.759 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 37.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 179.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 66.2
Al (mp-134) <1 1 1> <0 0 1> 0.004 28.4
C (mp-66) <1 1 1> <0 0 1> 0.004 66.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.006 236.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.007 234.7
Al (mp-134) <1 0 0> <1 1 1> 0.008 81.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.012 151.2
Mg (mp-153) <0 0 1> <0 0 1> 0.012 113.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.013 162.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.018 28.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.019 198.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.019 151.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.019 302.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.023 264.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 9.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.030 94.5
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.032 81.9
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.032 264.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.034 255.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.035 66.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.035 151.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.036 66.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.036 113.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.036 113.4
Ni (mp-23) <1 0 0> <0 0 1> 0.038 198.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.039 140.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.041 94.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.042 179.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.044 321.3
BN (mp-984) <0 0 1> <0 0 1> 0.048 37.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.049 226.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.051 66.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.054 179.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.055 330.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.059 335.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 9.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.066 9.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.066 198.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.072 94.5
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.073 151.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.073 66.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.074 217.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.075 264.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.079 189.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.079 160.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.079 236.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 43 54 -4 -0 0
43 140 54 4 0 0
54 54 364 0 -0 0
-4 4 0 12 0 0
-0 0 -0 0 12 -4
0 0 0 0 -4 49
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.3 -0.9 3.5 0 0
-2.3 8.3 -0.9 -3.5 0 0
-0.9 -0.9 3 0 0 0
3.5 -3.5 0 84.8 0 0
0 0 0 0 84.8 7
0 0 0 0 7 21.1
Shear Modulus GV
48 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
5.75
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.87 0.13 0.62
0.13 2.74 0.38
0.62 0.38 4.47
Dielectric Tensor εij (total)
7.29 0.42 1.97
0.42 6.88 1.23
1.97 1.23 12.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.36
Polycrystalline dielectric constant εpoly
(total)
8.86
Refractive Index n
1.83
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C N Mg_pv
Final Energy/Atom
-7.4900 eV
Corrected Energy
-29.9599 eV
-29.9599 eV = -29.9599 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75039

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)