material

CaPd

ID:

mp-213

DOI:

10.17188/1196611


Tags: Calcium 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
-0.681 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
5.50 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
Pm3m [221]
Hall
-P 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 70.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 86.6
Ge (mp-32) <1 1 0> <1 1 0> 0.007 141.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 62.5
CdS (mp-672) <1 1 0> <1 1 0> 0.013 300.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.015 87.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.016 282.9
Mg (mp-153) <1 1 0> <1 1 0> 0.016 318.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.019 162.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.020 281.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.021 335.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.022 112.5
Si (mp-149) <1 1 0> <1 1 0> 0.024 335.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.028 21.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.029 62.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.030 141.4
GaN (mp-804) <1 1 0> <1 1 0> 0.038 318.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.040 225.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.042 65.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.044 194.9
BN (mp-984) <0 0 1> <1 1 1> 0.044 21.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.047 75.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.048 112.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.050 159.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.051 194.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.053 86.6
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.054 151.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.054 141.4
Te2W (mp-22693) <0 1 1> <1 0 0> 0.054 175.0
BN (mp-984) <1 0 1> <1 1 0> 0.060 159.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.061 62.5
NaCl (mp-22862) <1 1 1> <1 1 0> 0.077 282.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.079 262.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.080 62.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.080 212.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.089 212.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.095 106.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.098 112.5
AlN (mp-661) <1 0 0> <1 1 0> 0.101 123.8
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.105 282.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.106 112.5
Ni (mp-23) <1 0 0> <1 0 0> 0.106 12.5
Ni (mp-23) <1 1 0> <1 1 0> 0.111 17.7
Ni (mp-23) <1 1 1> <1 1 1> 0.112 21.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.114 159.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.115 312.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.117 312.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.118 194.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.122 159.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.122 212.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 47 47 0 0 0
47 80 47 0 0 0
47 47 80 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
22.1 -8.2 -8.2 0 0 0
-8.2 22.1 -8.2 0 0 0
-8.2 -8.2 22.1 0 0 0
0 0 0 37.8 0 0
0 0 0 0 37.8 0
0 0 0 0 0 37.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Pd
Final Energy/Atom
-4.2667 eV
Corrected Energy
-8.5335 eV
-8.5335 eV = -8.5335 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 619496
  • 619500
  • 58926

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)