material

Li2Ca

ID:

mp-11644

DOI:

10.17188/1188124


Tags: Calcium lithium (1/2) - beta

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
-0.013 eV

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

Energy Above Hull / Atom
0.003 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
1.08 g/cm3

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

Decomposes To
Li2Ca
Band Gap
0.000 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
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 ↑ ↓

  • 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]
C (mp-48) <0 0 1> <1 1 1> 0.000 132.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 152.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 76.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 107.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 132.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 76.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 107.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.003 304.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 132.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.005 132.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 152.4
C (mp-66) <1 1 0> <1 1 0> 0.005 107.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.007 76.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.007 107.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.007 132.0
Ni (mp-23) <1 0 0> <1 0 0> 0.013 304.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.016 304.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.024 152.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.026 76.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.026 304.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.026 107.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.035 76.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.035 107.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.038 152.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.039 215.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.044 152.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.047 76.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.049 107.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.050 264.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.051 215.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 228.7
Si (mp-149) <1 0 0> <1 0 0> 0.057 152.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.060 152.4
Ge (mp-32) <1 0 0> <1 0 0> 0.061 304.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.069 228.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.071 304.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.071 215.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.084 228.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.090 304.9
Cu (mp-30) <1 1 1> <1 0 0> 0.094 228.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.105 107.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.110 228.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.112 304.9
Au (mp-81) <1 0 0> <1 1 1> 0.116 264.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.163 215.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.169 304.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.190 152.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.196 152.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.202 76.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.207 107.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 12 12 0 0 0
12 25 12 0 0 0
12 12 25 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
57.9 -18.5 -18.5 0 0 0
-18.5 57.9 -18.5 0 0 0
-18.5 -18.5 57.9 0 0 0
0 0 0 119.1 0 0
0 0 0 0 119.1 0
0 0 0 0 0 119.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ca_sv
Final Energy/Atom
-1.9523 eV
Corrected Energy
-11.7138 eV
-11.7138 eV = -11.7138 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413207

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)