material

Li2CdPd

ID:

mp-865582

DOI:

10.17188/1310861


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
-0.382 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
6.20 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 158.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 68.6
GaN (mp-804) <1 0 0> <1 1 0> 168.1
GaN (mp-804) <1 1 0> <1 1 0> 336.3
GaN (mp-804) <1 1 1> <1 0 0> 158.5
KCl (mp-23193) <1 1 0> <1 1 0> 56.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 336.3
InAs (mp-20305) <1 0 0> <1 0 0> 39.6
InAs (mp-20305) <1 1 0> <1 1 0> 56.0
InAs (mp-20305) <1 1 1> <1 1 1> 68.6
CdS (mp-672) <0 0 1> <1 0 0> 317.0
Te2W (mp-22693) <0 0 1> <1 1 0> 112.1
Te2W (mp-22693) <0 1 0> <1 1 1> 274.6
Te2W (mp-22693) <1 0 0> <1 0 0> 198.1
Te2W (mp-22693) <1 0 1> <1 0 0> 198.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 198.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 198.1
TePb (mp-19717) <1 0 0> <1 0 0> 356.7
Te2Mo (mp-602) <1 0 1> <1 1 1> 274.6
Te2Mo (mp-602) <1 1 1> <1 0 0> 198.1
Ag (mp-124) <1 0 0> <1 0 0> 158.5
Ag (mp-124) <1 1 0> <1 1 0> 224.2
BN (mp-984) <0 0 1> <1 0 0> 198.1
BN (mp-984) <1 1 0> <1 1 1> 68.6
BN (mp-984) <1 1 1> <1 0 0> 277.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 224.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 277.4
Al (mp-134) <1 0 0> <1 0 0> 79.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 168.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 237.8
CdTe (mp-406) <1 0 0> <1 0 0> 356.7
SiC (mp-7631) <1 0 0> <1 1 0> 280.2
SiC (mp-7631) <1 1 0> <1 1 0> 168.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 68.6
MgO (mp-1265) <1 1 0> <1 1 0> 224.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 198.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 168.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 205.9
C (mp-66) <1 0 0> <1 0 0> 317.0
C (mp-66) <1 1 0> <1 1 1> 274.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 336.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 317.0
Mg (mp-153) <1 0 0> <1 1 0> 168.1
LaF3 (mp-905) <0 0 1> <1 1 0> 224.2
GaP (mp-2490) <1 1 0> <1 1 0> 168.1
InP (mp-20351) <1 0 0> <1 0 0> 317.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 317.0
Ni (mp-23) <1 0 0> <1 0 0> 158.5
InSb (mp-20012) <1 0 0> <1 0 0> 356.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 51 51 0 0 0
51 55 51 0 0 0
51 51 55 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
157.7 -75.7 -75.7 0 0 0
-75.7 157.7 -75.7 0 0 0
-75.7 -75.7 157.7 0 0 0
0 0 0 29.4 0 0
0 0 0 0 29.4 0
0 0 0 0 0 29.4
Shear Modulus GV
21 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
16.75
Poisson's Ratio
0.38

Similar Structures beta feature

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 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Yb3Os (mp-980006) 0.0000 0.230 2
Rb3Sn (mp-974789) 0.0000 0.150 2
Rb3Ho (mp-974962) 0.0000 0.630 2
Li3Sm (mp-977286) 0.0000 0.208 2
V3Cu (mp-979283) 0.0000 0.162 2
Pm2MgTl (mp-863704) 0.0000 0.000 3
Dy2IrAu (mp-984104) 0.0000 0.000 3
Dy2OsPd (mp-984534) 0.0000 0.000 3
Pm2AgGe (mp-862979) 0.0000 0.000 3
Sc2GaAg (mp-862339) 0.0000 0.003 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cd Pd
Final Energy/Atom
-2.8606 eV
Corrected Energy
-11.4422 eV
-11.4422 eV = -11.4422 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)