material

CaPd5

ID:

mp-11826

DOI:

10.17188/1188404


Tags: Calcium palladium (1/5)

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
-0.377 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
8.54 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.012 173.3
SiC (mp-11714) <1 1 0> <1 0 0> 0.013 216.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.014 321.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.016 145.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 24.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.021 24.8
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.021 138.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 74.3
CdS (mp-672) <1 1 1> <1 0 0> 0.029 312.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 173.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.032 99.0
C (mp-66) <1 0 0> <1 0 0> 0.032 192.2
BN (mp-984) <1 0 1> <0 0 1> 0.034 222.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.039 216.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.042 288.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.042 216.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.045 138.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.051 173.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.054 120.1
Ni (mp-23) <1 0 0> <1 0 1> 0.056 172.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.080 222.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.081 222.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.089 173.3
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.096 241.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.097 312.3
C (mp-48) <0 0 1> <0 0 1> 0.099 99.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.105 321.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.109 321.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.119 222.8
Ni (mp-23) <1 1 0> <1 0 0> 0.129 264.2
Mg (mp-153) <0 0 1> <0 0 1> 0.160 222.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.165 275.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.169 172.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.179 321.8
MgO (mp-1265) <1 0 0> <1 0 1> 0.180 275.9
GaTe (mp-542812) <1 1 0> <1 0 0> 0.200 192.2
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.209 208.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.212 120.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.212 321.8
GaN (mp-804) <1 0 1> <1 0 1> 0.220 310.4
GaN (mp-804) <0 0 1> <0 0 1> 0.224 173.3
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.228 145.2
AlN (mp-661) <1 1 1> <1 0 0> 0.238 144.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.238 290.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.238 310.4
Cu (mp-30) <1 1 1> <1 1 0> 0.246 249.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.251 173.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.256 172.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.258 216.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.268 264.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 79 78 0 0 0
79 172 78 0 0 0
78 78 213 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
8 -2.8 -1.9 0 0 0
-2.8 8 -1.9 0 0 0
-1.9 -1.9 6.1 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 21.5
Shear Modulus GV
50 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Pd
Final Energy/Atom
-5.0204 eV
Corrected Energy
-30.1225 eV
-30.1225 eV = -30.1225 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106357

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)