material

Li2Ca

ID:

mp-570466

DOI:

10.17188/1275722


Tags: Calcium lithium (1/2) High pressure experimental phase

Material Details

Final Magnetic Moment
-0.009 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
-0.010 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
1.08 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 229.5
AlN (mp-661) <1 1 1> <1 1 1> 112.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 229.5
GaAs (mp-2534) <1 1 1> <0 0 1> 229.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 280.9
GaN (mp-804) <0 0 1> <0 0 1> 229.5
GaN (mp-804) <1 1 0> <0 0 1> 295.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 295.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 98.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 229.5
AlN (mp-661) <1 0 0> <1 0 0> 62.1
AlN (mp-661) <1 0 1> <1 0 1> 70.2
AlN (mp-661) <1 1 0> <1 1 0> 107.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 163.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 280.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 107.6
InAs (mp-20305) <1 0 0> <1 0 0> 186.3
InAs (mp-20305) <1 1 0> <0 0 1> 262.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 196.7
GaN (mp-804) <1 0 0> <1 0 0> 186.3
GaN (mp-804) <1 0 1> <0 0 1> 131.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 262.3
KCl (mp-23193) <1 1 1> <0 0 1> 295.1
CdS (mp-672) <0 0 1> <0 0 1> 295.1
LiF (mp-1138) <1 1 0> <1 1 0> 215.1
Te2W (mp-22693) <0 0 1> <0 0 1> 360.6
DyScO3 (mp-31120) <1 1 1> <1 1 0> 215.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 229.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 248.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 310.5
TePb (mp-19717) <1 1 1> <0 0 1> 229.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 32.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 186.3
LiF (mp-1138) <1 0 0> <1 0 0> 248.4
BN (mp-984) <0 0 1> <1 1 1> 224.9
BN (mp-984) <1 0 1> <0 0 1> 229.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 98.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 295.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 163.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 186.3
Ag (mp-124) <1 0 0> <0 0 1> 262.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 229.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 295.1
BN (mp-984) <1 0 0> <1 0 0> 310.5
BN (mp-984) <1 1 1> <1 0 0> 310.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 163.9
SiC (mp-7631) <1 0 0> <1 0 0> 186.3
SiC (mp-7631) <1 0 1> <1 0 0> 186.3
SiC (mp-7631) <1 1 0> <0 0 1> 163.9
Al (mp-134) <1 0 0> <1 0 0> 248.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 9 7 0 0 0
9 29 11 0 0 0
7 11 31 0 0 0
0 0 0 8 0 0
0 0 0 0 10 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
36.1 -10.1 -4.8 0 0 0
-10.1 42.6 -12.3 0 0 0
-4.8 -12.3 38 0 0 0
0 0 0 130.9 0 0
0 0 0 0 103.9 0
0 0 0 0 0 110.8
Shear Modulus GV
10 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdInPt4 (mp-1071890) 0.0742 0.000 3
ErCdCu4 (mp-12008) 0.0742 0.000 3
DyNi4Au (mp-1077279) 0.0741 0.005 3
SmInPt4 (mp-1077380) 0.0741 0.000 3
YbCu4Pd (mp-1077750) 0.0742 0.000 3
NbFe2 (mp-568901) 0.0437 0.003 2
CsK2 (mp-30577) 0.0263 0.004 2
KNa2 (mp-570786) 0.0099 0.000 2
ScFe2 (mp-1095443) 0.0239 0.019 2
ErMn2 (mp-11855) 0.0394 0.050 2
Co (mp-1072089) 0.0751 0.207 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 Ca_sv
Final Energy/Atom
-1.9557 eV
Corrected Energy
-23.4681 eV
-23.4681 eV = -23.4681 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106349
  • 619390
  • 619389
Submitted by
User remarks:
  • Calcium lithium (1/2)
  • 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)