material

CdAg2Au

ID:

mp-983602

DOI:

10.17188/1281975


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
-0.072 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.019 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
11.62 g/cm3

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

Decomposes To
CdAu + Ag
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 77.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 126.8
AlN (mp-661) <0 0 1> <1 1 1> 310.7
AlN (mp-661) <1 0 1> <1 1 0> 317.1
AlN (mp-661) <1 1 0> <1 1 0> 253.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 126.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 253.7
GaAs (mp-2534) <1 1 0> <1 1 0> 190.2
GaAs (mp-2534) <1 1 1> <1 1 1> 233.0
GaN (mp-804) <1 0 0> <1 1 0> 253.7
GaN (mp-804) <1 0 1> <1 1 0> 190.2
GaN (mp-804) <1 1 0> <1 1 0> 253.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 253.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 317.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 190.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 269.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 190.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 233.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 253.7
CdS (mp-672) <1 0 0> <1 0 0> 224.2
CdS (mp-672) <1 1 0> <1 1 0> 190.2
LiF (mp-1138) <1 0 0> <1 0 0> 224.2
LiF (mp-1138) <1 1 0> <1 1 0> 190.2
TePb (mp-19717) <1 0 0> <1 0 0> 44.8
TePb (mp-19717) <1 1 0> <1 1 0> 63.4
TePb (mp-19717) <1 1 1> <1 1 1> 77.7
Au (mp-81) <1 0 0> <1 0 0> 89.7
Au (mp-81) <1 1 0> <1 1 0> 190.2
WS2 (mp-224) <0 0 1> <1 1 0> 317.1
WS2 (mp-224) <1 0 1> <1 1 0> 317.1
WS2 (mp-224) <1 1 1> <1 1 0> 317.1
C (mp-48) <0 0 1> <1 0 0> 313.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 190.2
NaCl (mp-22862) <1 1 0> <1 1 0> 190.2
NaCl (mp-22862) <1 1 1> <1 1 1> 233.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 224.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 179.4
ZrO2 (mp-2858) <1 0 0> <1 1 0> 253.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 224.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 253.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 253.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 224.2
SiC (mp-8062) <1 0 0> <1 0 0> 179.4
SiC (mp-8062) <1 1 0> <1 1 0> 253.7
SiC (mp-8062) <1 1 1> <1 1 1> 233.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 317.1
CdWO4 (mp-19387) <1 0 1> <1 1 1> 310.7
TiO2 (mp-390) <1 0 0> <1 0 0> 179.4
TiO2 (mp-390) <1 1 0> <1 1 1> 155.3
CsI (mp-614603) <1 1 0> <1 1 0> 253.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 80 80 0 0 0
80 80 80 0 0 0
80 80 80 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
-1663.1 833.6 833.6 0 0 0
833.6 -1663.1 833.6 0 0 0
833.6 833.6 -1663.1 0 0 0
0 0 0 19.3 0 0
0 0 0 0 19.3 0
0 0 0 0 0 19.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
80 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
-313.64
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaPmRh2 (mp-862885) 0.0000 0.000 3
Ti2MnIr (mp-865569) 0.0000 0.000 3
Ga2IrRh (mp-865743) 0.0000 0.000 3
YbTl2Cd (mp-866002) 0.0000 0.000 3
LiCdAu2 (mp-867877) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
TmO3 (mp-979074) 0.0000 0.555 2
SnBi3 (mp-978882) 0.0000 0.138 2
SnAs3 (mp-978881) 0.0000 0.385 2
Re3C (mp-974452) 0.0000 1.408 2
V3Ru (mp-865382) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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 Au
Final Energy/Atom
-2.5346 eV
Corrected Energy
-10.1383 eV
-10.1383 eV = -10.1383 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)