material

LiCN

ID:

mp-30057

DOI:

10.17188/1204484


Tags: Lithium cyanide

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
-0.384 eV

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

Energy Above Hull / Atom
0.311 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
1.01 g/cm3

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

Decomposes To
Li2CN2 + C
Band Gap
5.531 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.002 205.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.002 58.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.004 123.1
Mg (mp-153) <1 0 1> <0 0 1> 0.006 246.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.006 270.8
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.006 164.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.006 172.3
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.008 123.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.008 123.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.008 172.3
GaN (mp-804) <1 0 1> <0 0 1> 0.009 246.1
MgO (mp-1265) <1 1 0> <0 1 0> 0.009 230.4
Ag (mp-124) <1 1 1> <1 1 0> 0.010 267.3
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.010 230.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.010 126.3
GaN (mp-804) <1 1 1> <0 1 1> 0.011 123.3
Si (mp-149) <1 1 0> <1 0 1> 0.011 126.3
CdSe (mp-2691) <1 0 0> <0 1 0> 0.011 230.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.011 230.4
NaCl (mp-22862) <1 1 0> <0 0 1> 0.011 320.0
GaSe (mp-1943) <1 1 0> <1 0 0> 0.012 116.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.012 196.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.013 270.8
BN (mp-984) <0 0 1> <0 0 1> 0.013 49.2
C (mp-48) <0 0 1> <0 0 1> 0.013 73.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.013 230.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.013 196.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.013 174.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.013 196.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.014 58.2
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.015 164.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.015 197.5
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.016 189.5
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.016 189.5
Ni (mp-23) <1 0 0> <0 1 1> 0.017 123.3
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.017 82.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.017 196.9
Al (mp-134) <1 1 1> <0 0 1> 0.017 196.9
PbSe (mp-2201) <1 0 0> <0 1 0> 0.018 230.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.018 344.6
CsI (mp-614603) <1 0 0> <0 1 1> 0.019 123.3
BN (mp-984) <1 1 0> <1 1 0> 0.019 66.8
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.020 315.8
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.020 123.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.020 252.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.021 123.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.021 267.3
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.021 213.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.021 270.8
Ag (mp-124) <1 1 0> <0 1 0> 0.022 362.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 20 12 0 0 0
20 31 10 0 0 0
12 10 26 0 0 0
0 0 0 2 0 0
0 0 0 0 3 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
149.4 -84 -36.3 0 0 0
-84 84.4 6.5 0 0 0
-36.3 6.5 52.1 0 0 0
0 0 0 459.4 0 0
0 0 0 0 292 0
0 0 0 0 0 60.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
4.24
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Li_sv C N
Final Energy/Atom
-6.7464 eV
Corrected Energy
-80.9570 eV
-80.9570 eV = -80.9570 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77321

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)