material

LiCN

ID:

mp-30057

DOI:

10.17188/1204484


Tags: Lithium cyanide 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
-0.385 eV

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

Energy Above Hull / Atom
0.310 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Si3O (mp-32566) 0.7429 0.443 2
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: 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
Submitted by
User remarks:
  • Lithium cyanide
  • 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)