material

CdAgPd2

ID:

mp-867260

DOI:

10.17188/1311928


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
-0.264 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
10.48 g/cm3

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

Decomposes To
Stable
Band Gap
0.046 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
Mg (mp-153) <0 0 1> <1 0 0> -0.005 211.2
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.002 211.2
WS2 (mp-224) <0 0 1> <1 0 0> -0.002 211.2
GaSe (mp-1943) <0 0 1> <1 0 0> -0.001 126.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 211.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 219.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.012 211.2
CdS (mp-672) <0 0 1> <1 1 1> 0.018 292.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.018 295.6
Cu (mp-30) <1 0 0> <1 0 0> 0.026 168.9
Cu (mp-30) <1 1 1> <1 1 1> 0.031 292.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.031 211.2
GaN (mp-804) <0 0 1> <1 1 0> 0.040 179.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.041 292.6
Ni (mp-23) <1 0 0> <1 0 0> 0.053 211.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.056 337.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.056 337.9
BN (mp-984) <1 0 1> <1 1 1> 0.059 219.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.066 211.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.088 298.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.090 298.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.100 295.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.104 84.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.109 292.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.110 59.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.110 292.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.120 219.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.122 211.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.137 179.2
C (mp-48) <0 0 1> <1 1 0> 0.142 238.9
BN (mp-984) <0 0 1> <1 0 0> 0.149 211.2
CdS (mp-672) <1 1 1> <1 0 0> 0.163 211.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.167 238.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.170 179.2
C (mp-66) <1 0 0> <1 0 0> 0.173 168.9
Ge (mp-32) <1 0 0> <1 0 0> 0.180 168.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.183 292.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.185 219.5
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.188 146.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.196 295.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.198 337.9
C (mp-66) <1 1 1> <1 1 1> 0.210 292.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.216 146.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.223 337.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.224 179.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.234 211.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.237 298.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.239 292.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.246 168.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.261 238.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 117 117 0 0 0
117 115 117 0 0 0
117 117 115 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
-398.4 200.6 200.6 0 0 0
200.6 -398.4 200.6 0 0 0
200.6 200.6 -398.4 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
44 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
116 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
-108.16
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Cd Ag Pd
Final Energy/Atom
-3.7869 eV
Corrected Energy
-15.1475 eV
-15.1475 eV = -15.1475 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)