material

Ca2PdAu

ID:

mp-863744

DOI:

10.17188/1309931


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
-0.747 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
6.83 g/cm3

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

Decomposes To
CaAu + CaPd
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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 259.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 219.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.002 269.2
Ag (mp-124) <1 1 0> <1 1 0> 0.002 73.3
Ag (mp-124) <1 1 1> <1 1 1> 0.002 89.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.003 259.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 259.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.009 207.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.010 219.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.010 269.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.012 219.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.018 259.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.020 219.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.020 269.2
Au (mp-81) <1 1 0> <1 1 0> 0.024 73.3
Au (mp-81) <1 1 1> <1 1 1> 0.025 89.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.027 207.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.030 51.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.032 293.1
Ni (mp-23) <1 0 0> <1 0 0> 0.038 207.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.038 259.1
Ni (mp-23) <1 1 0> <1 1 0> 0.039 293.1
Cu (mp-30) <1 0 0> <1 0 0> 0.040 51.8
Cu (mp-30) <1 1 0> <1 1 0> 0.041 73.3
Cu (mp-30) <1 1 1> <1 1 1> 0.041 89.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.054 219.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.064 219.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.068 219.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.073 219.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.076 207.3
C (mp-66) <1 0 0> <1 0 0> 0.079 51.8
C (mp-66) <1 1 0> <1 1 0> 0.081 73.3
C (mp-66) <1 1 1> <1 1 1> 0.082 89.7
BN (mp-984) <0 0 1> <1 1 0> 0.083 219.8
BN (mp-984) <1 1 0> <1 1 1> 0.087 269.2
BN (mp-984) <1 0 0> <1 0 0> 0.093 155.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.096 89.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.096 293.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.098 219.8
SiC (mp-11714) <0 0 1> <1 1 0> 0.101 293.1
AlN (mp-661) <1 1 0> <1 1 0> 0.101 219.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.108 219.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.109 269.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.111 219.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.112 269.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.123 219.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.124 269.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.124 219.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.131 219.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.132 155.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 40 40 0 0 0
40 79 40 0 0 0
40 40 79 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
19.2 -6.4 -6.4 0 0 0
-6.4 19.2 -6.4 0 0 0
-6.4 -6.4 19.2 0 0 0
0 0 0 40.5 0 0
0 0 0 0 40.5 0
0 0 0 0 0 40.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
53 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 Au
Final Energy/Atom
-3.8579 eV
Corrected Energy
-15.4314 eV
-15.4314 eV = -15.4314 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)