material

LiCo(CO)4

ID:

mp-18939

DOI:

10.17188/1193674


Tags: High pressure experimental phase Lithium tetracarbonylcobaltate(-I)

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
Non-magnetic
Formation Energy / Atom
-0.991 eV

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

Energy Above Hull / Atom
0.396 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
1.65 g/cm3

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

Decomposes To
CoCO3 + Li2CO3 + Co + C
Band Gap
4.043 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
P43m [215]
Hall
P 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 219.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 219.8
AlN (mp-661) <0 0 1> <1 0 0> 317.2
AlN (mp-661) <1 0 1> <1 0 0> 190.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 31.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 44.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 54.9
GaAs (mp-2534) <1 0 0> <1 0 0> 31.7
GaAs (mp-2534) <1 1 0> <1 1 0> 44.9
GaAs (mp-2534) <1 1 1> <1 1 1> 54.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 158.6
GaN (mp-804) <0 0 1> <1 0 0> 158.6
GaN (mp-804) <1 0 0> <1 0 0> 253.8
GaN (mp-804) <1 0 1> <1 0 0> 348.9
GaN (mp-804) <1 1 0> <1 1 0> 89.7
GaN (mp-804) <1 1 1> <1 1 0> 314.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 222.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 134.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 95.2
KCl (mp-23193) <1 0 0> <1 0 0> 158.6
KCl (mp-23193) <1 1 0> <1 1 0> 179.4
KCl (mp-23193) <1 1 1> <1 1 1> 219.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 89.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 126.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 269.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 44.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 222.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 63.4
CdS (mp-672) <1 0 1> <1 1 0> 224.3
LiF (mp-1138) <1 1 0> <1 0 0> 158.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 253.8
Ag (mp-124) <1 0 0> <1 0 0> 158.6
Ag (mp-124) <1 1 1> <1 1 1> 219.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 219.8
GaSe (mp-1943) <0 0 1> <1 1 1> 164.8
BN (mp-984) <1 0 1> <1 1 0> 179.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 164.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 158.6
Al (mp-134) <1 0 0> <1 0 0> 31.7
Al (mp-134) <1 1 0> <1 1 0> 44.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 95.2
CdTe (mp-406) <1 1 0> <1 1 0> 179.4
TeO2 (mp-2125) <0 1 0> <1 1 0> 134.6
TeO2 (mp-2125) <0 1 1> <1 1 0> 224.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 134.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 222.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 164.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 285.5
MgO (mp-1265) <1 1 0> <1 1 0> 269.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 285.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 46 46 0 -0 0
46 52 46 0 -0 0
46 46 52 0 -0 0
0 0 0 7 0 0
-0 -0 -0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
102.6 -47.8 -47.8 0.0 0.1 -0.0
-47.8 102.6 -47.8 -0.0 -0.0 -0.0
-47.8 -47.8 102.6 -0.0 0.0 0.0
0.0 -0.0 -0.0 144.2 -0.0 0.0
0.1 -0.0 0.0 -0.0 144.2 -0.0
-0.0 -0.0 0.0 0.0 -0.0 144.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be(CN)2 (mp-35687) 0.1263 0.226 3
Zn(CN)2 (mp-35751) 0.2213 0.258 3
Zn(CN)2 (mp-5245) 0.1523 0.257 3
Mg(CN)2 (mp-36940) 0.2179 0.404 3
Mg2ZnN2 (mp-1029265) 0.1674 1.950 3
LiB(CN)4 (mp-13590) 0.1353 0.336 4
NaB(CN)4 (mp-571433) 0.3214 0.373 4
CuB(CN)4 (mp-13589) 0.0940 0.354 4
AgB(CN)4 (mp-10413) 0.2339 0.432 4
CoAu2(CN)4 (mp-570037) 0.4696 0.261 4
SiO2 (mp-7087) 0.5643 0.012 2
CrN2 (mp-1014373) 0.5764 0.305 2
CrN2 (mp-1015780) 0.5760 0.311 2
CeSe2 (mp-1080249) 0.5764 0.552 2
CrN2 (mp-1097738) 0.5655 0.319 2
ZnCdC4(SeN)4 (mp-542942) 0.7133 0.237 5
ZnCdC4(SN)4 (mp-541931) 0.7495 0.141 5
CoHgC4(SeN)4 (mp-12422) 0.6861 0.297 5
C (mp-1095534) 0.5980 1.120 1
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O O O C C C O O O C C C Li_sv O O O C C C Co
Final Energy/Atom
-7.0888 eV
Corrected Energy
-75.5709 eV
-75.5709 eV = -70.8877 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30854
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium tetracarbonylcobaltate(-I)

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)