material

LiCd

ID:

mp-1437

DOI:

10.17188/1190636


Tags: Cadmium lithium (1/1)

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
-0.254 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
5.16 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
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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 227.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 128.7
Mg (mp-153) <0 0 1> <1 1 1> 0.001 78.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.002 128.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 91.0
Au (mp-81) <1 0 0> <1 0 0> 0.008 227.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.011 78.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 78.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.012 227.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 128.7
Ni (mp-23) <1 1 0> <1 1 0> 0.020 193.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.020 321.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.023 182.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.024 315.4
C (mp-66) <1 0 0> <1 0 0> 0.024 227.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.027 257.5
Ag (mp-124) <1 0 0> <1 0 0> 0.028 227.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.028 157.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.028 227.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.029 193.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.030 193.1
CdS (mp-672) <1 0 0> <1 0 0> 0.039 227.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.042 227.6
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.046 257.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.046 315.4
GaN (mp-804) <0 0 1> <1 1 0> 0.047 321.9
Si (mp-149) <1 1 1> <1 1 0> 0.048 257.5
Ag (mp-124) <1 1 0> <1 1 0> 0.051 193.1
Al (mp-134) <1 1 0> <1 1 0> 0.054 257.5
Si (mp-149) <1 1 0> <1 1 0> 0.054 128.7
Mg (mp-153) <1 1 0> <1 1 0> 0.056 257.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.057 78.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.058 128.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.059 182.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.062 318.6
BN (mp-984) <0 0 1> <1 0 0> 0.063 227.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.068 227.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.069 227.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.074 227.6
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.075 321.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.075 321.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.076 318.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.077 236.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.080 136.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.081 257.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.082 321.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.086 315.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.087 257.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.088 273.1
Au (mp-81) <1 1 0> <1 1 0> 0.096 193.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 32 32 0 0 0
32 41 32 0 0 0
32 32 41 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
73 -31.7 -31.7 0 0 0
-31.7 73 -31.7 0 0 0
-31.7 -31.7 73 0 0 0
0 0 0 31.9 0 0
0 0 0 0 31.9 0
0 0 0 0 0 31.9
Shear Modulus GV
21 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
5.67
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cd
Final Energy/Atom
-1.6652 eV
Corrected Energy
-6.6609 eV
-6.6609 eV = -6.6609 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102008
  • 620098
  • 620092
  • 620101
  • 620095

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)