material

CdPd

ID:

mp-1696

DOI:

10.17188/1192253


Tags: Cadmium palladium (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
-0.417 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
10.31 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 121.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.002 224.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.011 121.8
LaF3 (mp-905) <1 0 1> <1 1 1> 0.014 281.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.014 211.8
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.018 65.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.019 121.8
GaSe (mp-1943) <1 0 1> <1 0 1> 0.021 207.9
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.028 260.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.032 65.2
Mg (mp-153) <1 1 1> <0 0 1> 0.032 121.8
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.035 207.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.036 281.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 0> 0.041 195.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.043 211.8
Te2W (mp-22693) <1 1 0> <1 0 1> 0.048 222.7
Al (mp-134) <1 1 1> <1 1 0> 0.052 114.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.054 161.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.055 196.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.057 57.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.064 161.3
GaN (mp-804) <1 1 1> <0 0 1> 0.064 121.8
ZnO (mp-2133) <1 1 0> <1 1 1> 0.067 150.3
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.068 195.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.069 161.3
WS2 (mp-224) <1 1 0> <0 0 1> 0.073 234.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.077 81.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.079 84.3
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.081 149.9
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.081 260.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.085 241.9
C (mp-66) <1 1 0> <1 0 0> 0.088 161.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.091 161.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.095 195.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.097 138.2
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.098 133.6
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.100 207.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.102 178.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.102 168.6
GaN (mp-804) <1 0 1> <1 0 0> 0.107 207.3
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.108 114.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.110 65.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.119 65.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.120 114.0
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.132 252.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.132 121.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.132 138.2
TiO2 (mp-390) <1 1 1> <1 0 0> 0.137 218.8
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.145 207.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.147 161.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 71 97 0 0 0
71 161 97 0 0 0
97 97 134 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
11.1 -0.1 -7.9 0 0 0
-0.1 11.1 -7.9 0 0 0
-7.9 -7.9 18.9 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 25.5
Shear Modulus GV
47 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Pd Cd
Final Energy/Atom
-3.4603 eV
Corrected Energy
-13.8413 eV
-13.8413 eV = -13.8413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 620272
  • 102043
  • 620270
  • 620267

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)