material

Li3Cd

ID:

mp-867343

DOI:

10.17188/1312009


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
-0.176 eV

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

Energy Above Hull / Atom
0.002 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
2.97 g/cm3

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

Decomposes To
Li3Cd
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
Fm3m [225]
Hall
-F 4 2 3
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 1 0> <1 1 0> 126.2
GaAs (mp-2534) <1 1 0> <1 1 0> 189.3
GaAs (mp-2534) <1 1 1> <1 1 1> 231.9
GaN (mp-804) <1 0 1> <1 1 0> 189.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 252.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 189.3
LiF (mp-1138) <1 1 0> <1 1 0> 189.3
TePb (mp-19717) <1 0 0> <1 0 0> 44.6
TePb (mp-19717) <1 1 0> <1 1 0> 63.1
TePb (mp-19717) <1 1 1> <1 1 1> 77.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 77.3
Ag (mp-124) <1 1 0> <1 1 0> 189.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 252.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 309.1
CdTe (mp-406) <1 0 0> <1 0 0> 44.6
CdTe (mp-406) <1 1 0> <1 1 0> 63.1
CdTe (mp-406) <1 1 1> <1 1 1> 77.3
SiC (mp-7631) <0 0 1> <1 0 0> 223.1
SiC (mp-7631) <1 1 0> <1 1 0> 252.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 309.1
MgO (mp-1265) <1 0 0> <1 0 0> 89.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 44.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 223.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 312.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 178.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 223.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 315.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 189.3
Mg (mp-153) <0 0 1> <1 1 0> 315.5
Mg (mp-153) <1 0 0> <1 1 0> 252.4
Mg (mp-153) <1 0 1> <1 1 0> 189.3
Mg (mp-153) <1 1 0> <1 1 0> 252.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 223.1
LaF3 (mp-905) <0 0 1> <1 1 1> 309.1
LaF3 (mp-905) <1 0 0> <1 0 0> 223.1
PbS (mp-21276) <1 0 0> <1 0 0> 178.5
GaP (mp-2490) <1 1 0> <1 1 0> 126.2
GaP (mp-2490) <1 1 1> <1 1 0> 252.4
InP (mp-20351) <1 0 0> <1 0 0> 178.5
InP (mp-20351) <1 1 0> <1 1 0> 189.3
InP (mp-20351) <1 1 1> <1 1 1> 231.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 315.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 189.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 267.7
Ni (mp-23) <1 0 0> <1 0 0> 223.1
Ni (mp-23) <1 1 0> <1 1 0> 189.3
InSb (mp-20012) <1 0 0> <1 0 0> 44.6
InSb (mp-20012) <1 1 0> <1 1 0> 63.1
InSb (mp-20012) <1 1 1> <1 1 1> 77.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.837 18.502 1.263 4.737
pack_evans_james -1.837 18.502 0.140 2.916
vinet -1.837 18.495 1.280 4.438
tait -1.837 18.490 0.142 5.034
birch_euler -1.837 18.500 0.158 -0.077
pourier_tarantola -1.837 18.493 0.024 1.948
birch_lagrange -1.838 18.500 0.088 5.688
murnaghan -1.837 18.516 0.137 2.813
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.134 4
LiMgSbPd (mp-10179) 0.0000 0.066 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Nb3Ru (mp-977434) 0.0000 0.000 2
LiCu3 (mp-974058) 0.0000 0.017 2
Rb3Sm (mp-974816) 0.0000 0.618 2
Yb3Ru (mp-979937) 0.0000 0.102 2
Ni3H (mp-973895) 0.0000 0.543 2
ZnGaIr2 (mp-977356) 0.0000 0.000 3
CaSnAu2 (mp-977359) 0.0000 0.000 3
SmTmMg2 (mp-978512) 0.0000 0.004 3
ThMgZn2 (mp-977352) 0.0000 0.000 3
PrErZn2 (mp-976129) 0.0000 0.016 3
Be (mp-20) 0.0000 0.083 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.137 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cd
Final Energy/Atom
-1.8364 eV
Corrected Energy
-7.3456 eV
-7.3456 eV = -7.3456 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)