material

Li2CO3

ID:

mp-3054

DOI:

10.17188/1204937


Tags: High pressure experimental phase Zabuyelite Lithium carbonate

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
FM
Formation Energy / Atom
-2.261 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
2.00 g/cm3

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

Decomposes To
Stable
Band Gap
5.071 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
SiC (mp-11714) <1 0 1> <1 1 0> 0.000 291.5
C (mp-66) <1 0 0> <0 0 1> 0.003 127.4
Ge (mp-32) <1 1 1> <1 0 0> 0.009 288.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.010 243.6
SiC (mp-7631) <0 0 1> <1 1 -1> 0.014 191.8
SiC (mp-11714) <0 0 1> <1 1 -1> 0.015 191.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.016 288.2
AlN (mp-661) <1 0 1> <1 0 -1> 0.016 124.1
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.017 82.8
BN (mp-984) <1 0 1> <1 0 0> 0.017 160.1
CdS (mp-672) <0 0 1> <0 1 0> 0.018 243.6
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.023 288.2
BN (mp-984) <1 0 0> <0 1 0> 0.025 97.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.025 352.2
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.025 165.5
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.025 129.3
C (mp-48) <1 0 0> <0 1 0> 0.028 97.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.028 320.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.029 314.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.029 224.1
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.029 258.5
BN (mp-984) <0 0 1> <1 0 0> 0.029 192.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.030 160.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.033 254.8
C (mp-66) <1 1 1> <1 0 0> 0.036 224.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.037 352.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.037 254.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.039 224.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.044 224.1
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.045 82.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.046 318.0
AlN (mp-661) <1 1 1> <0 1 1> 0.050 258.5
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.054 129.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.057 243.6
AlN (mp-661) <1 1 0> <1 0 -1> 0.058 82.8
LiAlO2 (mp-3427) <1 1 1> <1 1 -1> 0.059 319.6
GaN (mp-804) <1 1 0> <1 0 0> 0.061 288.2
AlN (mp-661) <1 0 0> <1 0 0> 0.061 32.0
LaAlO3 (mp-2920) <1 0 0> <1 0 -1> 0.062 289.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.063 292.4
GaN (mp-804) <1 0 1> <1 0 1> 0.063 188.4
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.065 341.1
TiO2 (mp-390) <0 0 1> <0 1 1> 0.065 129.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.069 84.9
Ag (mp-124) <1 0 0> <1 0 -1> 0.069 206.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.069 339.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.073 42.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.073 224.1
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.074 291.5
TiO2 (mp-2657) <1 1 0> <1 1 -1> 0.075 191.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 58 33 0 -12 0
58 146 23 0 -2 0
33 23 56 0 -4 0
0 0 0 16 0 1
-12 -2 -4 0 12 0
0 0 0 1 0 57
Compliance Tensor Sij (10-12Pa-1)
10.4 -3.4 -4.2 0 8.2 0
-3.4 8.4 -1.6 0 -2.2 0
-4.2 -1.6 21 0 1.7 0
0 0 0 63.3 0 -0.6
8.2 -2.2 1.7 0 88.9 0
0 0 0 -0.6 0 17.6
Shear Modulus GV
32 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
2.88
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3(BO3)2 (mp-542833) 0.5940 0.020 3
Na2CoO3 (mp-777186) 0.5237 0.080 3
Zn3(BO3)2 (mp-557683) 0.5875 0.014 3
Zn3(BO3)2 (mp-559949) 0.5950 0.019 3
Be2BO5 (mp-1079124) 0.6617 0.318 3
Li2MnBO4 (mp-771410) 0.3453 0.093 4
Li2FeCO4 (mp-761981) 0.3171 0.078 4
Li2CoCO4 (mp-763280) 0.3753 0.086 4
Li2CuCO4 (mp-757660) 0.2818 0.106 4
Li2MnCO4 (mp-762177) 0.3727 0.100 4
NaBe2BO3F2 (mp-556865) 0.7440 0.006 5
C (mp-568410) 0.6160 0.505 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv C O
Final Energy/Atom
-6.5505 eV
Corrected Energy
-82.8196 eV
-82.8196 eV = -78.6058 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69133
  • 100324
  • 66941
  • 16713
  • 66942
Submitted by
User remarks:
  • High pressure experimental phase
  • Zabuyelite
  • Lithium carbonate

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)