material

Li2CdSb

ID:

mp-16271

DOI:

10.17188/1191750


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

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
Non-magnetic
Formation Energy / Atom
-0.405 eV

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

Energy Above Hull / Atom
0.025 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
5.20 g/cm3

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

Decomposes To
CdSb + Li3Sb + Cd
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
We have not yet calculated a detailed bandstructure for this material

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]
GaN (mp-804) <0 0 1> <1 1 1> 0.001 80.5
Au (mp-81) <1 1 0> <1 1 0> 0.001 197.2
GaN (mp-804) <1 1 0> <1 1 0> 0.001 263.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.003 263.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.004 161.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.005 325.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 131.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.013 80.5
Ag (mp-124) <1 1 0> <1 1 0> 0.014 197.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.014 278.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 241.5
C (mp-66) <1 1 0> <1 1 0> 0.017 197.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.018 241.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.018 278.9
GaP (mp-2490) <1 1 1> <1 1 0> 0.026 263.0
C (mp-66) <1 0 0> <1 0 0> 0.027 232.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.030 263.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.032 263.0
Mg (mp-153) <1 1 0> <1 1 0> 0.036 263.0
CdS (mp-672) <1 1 0> <1 1 0> 0.039 197.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.041 185.9
Cu (mp-30) <1 0 0> <1 0 0> 0.041 232.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.043 278.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.052 263.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.053 161.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.055 328.7
BN (mp-984) <1 0 0> <1 0 0> 0.059 232.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.059 278.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.063 232.4
CdS (mp-672) <0 0 1> <1 1 1> 0.066 241.5
Si (mp-149) <1 1 1> <1 1 0> 0.068 263.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.069 232.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.069 232.4
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.072 263.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.075 328.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.078 185.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.080 232.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.083 185.9
BN (mp-984) <0 0 1> <1 0 0> 0.087 325.4
InP (mp-20351) <1 1 0> <1 1 0> 0.088 197.2
InP (mp-20351) <1 1 1> <1 1 1> 0.092 241.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.093 131.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.103 325.4
Ni (mp-23) <1 1 0> <1 0 0> 0.111 139.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.115 232.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.130 263.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.131 325.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.131 131.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.141 161.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.147 325.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 35 35 0 0 0
35 45 35 0 0 0
35 35 45 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
66.9 -29.1 -29.1 0 0 0
-29.1 66.9 -29.1 0 0 0
-29.1 -29.1 66.9 0 0 0
0 0 0 37.3 0 0
0 0 0 0 37.3 0
0 0 0 0 0 37.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
4.01
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
Ca3Tl (mp-30482) 0.0000 0.056 2
DyMg3 (mp-1546) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.000 2
PrMg3 (mp-428) 0.0000 0.000 2
Cu3Sn (mp-838) 0.0000 0.077 2
NbAlRu2 (mp-11537) 0.0000 0.000 3
VGaNi2 (mp-30658) 0.0000 0.022 3
Li2GaAu (mp-30381) 0.0000 0.000 3
DyInCu2 (mp-22680) 0.0000 0.022 3
LiAl2Pt (mp-30819) 0.0000 0.000 3
Tb (mp-11446) 0.0000 0.143 1
W (mp-91) 0.0000 0.000 1
K (mp-58) 0.0000 0.000 1
Ho (mp-7236) 0.0000 0.139 1
Pb (mp-22692) 0.0000 0.047 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 Cd Sb
Final Energy/Atom
-2.6193 eV
Corrected Energy
-10.4771 eV
-10.4771 eV = -10.4771 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52815
Submitted by
User remarks:
  • High pressure experimental phase
  • Cadmium lithium antimonide (1/2/1)

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)