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
NM
Formation Energy / Atom
-0.258 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
0.000 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
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)
-398.9 200.9 200.9 0 0 0
200.9 -398.9 200.9 0 0 0
200.9 200.9 -398.9 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
-108.28
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr2TlCd (mp-861594) 0.0000 0.004 3
PmInAu2 (mp-862917) 0.0000 0.000 3
Dy2AgIr (mp-864981) 0.0000 0.018 3
TiZnIr2 (mp-865048) 0.0000 0.000 3
LiVIr2 (mp-867927) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnCo3 (mp-971744) 0.0000 0.076 2
Ga3Au (mp-983412) 0.0000 0.146 2
Ta3Ru (mp-977390) 0.0000 0.000 2
Re3Sb (mp-974417) 0.0000 0.633 2
Mn3Ge (mp-865027) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cd Ag Pd
Final Energy/Atom
-3.7871 eV
Corrected Energy
-15.1485 eV
-15.1485 eV = -15.1485 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)