material

InPd2Au

ID:

mp-863724

DOI:

10.17188/1309911


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
-0.406 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
12.58 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

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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 120.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 255.0
GaAs (mp-2534) <1 0 0> <1 0 0> 170.0
GaAs (mp-2534) <1 1 1> <1 1 1> 220.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 340.0
GaN (mp-804) <0 0 1> <1 1 0> 180.3
GaN (mp-804) <1 0 0> <1 1 0> 300.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 127.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 180.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 180.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 212.5
CdS (mp-672) <0 0 1> <1 1 1> 294.4
CdS (mp-672) <1 1 0> <1 1 0> 300.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 300.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 120.2
AlN (mp-661) <1 0 1> <1 1 0> 180.3
AlN (mp-661) <1 1 0> <1 1 0> 240.4
GaAs (mp-2534) <1 1 0> <1 1 0> 180.3
GaN (mp-804) <1 0 1> <1 1 0> 300.5
Te2W (mp-22693) <0 0 1> <1 1 0> 180.3
Te2W (mp-22693) <1 0 1> <1 0 0> 212.5
TePb (mp-19717) <1 0 0> <1 0 0> 42.5
KCl (mp-23193) <1 0 0> <1 0 0> 42.5
KCl (mp-23193) <1 1 0> <1 1 0> 60.1
KCl (mp-23193) <1 1 1> <1 1 1> 73.6
InAs (mp-20305) <1 0 0> <1 0 0> 340.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 220.8
GaSe (mp-1943) <0 0 1> <1 0 0> 127.5
BN (mp-984) <1 0 1> <1 1 1> 220.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 170.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 220.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 180.3
CdS (mp-672) <1 1 1> <1 0 0> 212.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 212.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 294.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 212.5
Al (mp-134) <1 0 0> <1 0 0> 212.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 170.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 240.4
LiF (mp-1138) <1 0 0> <1 0 0> 85.0
Te2W (mp-22693) <1 0 0> <1 0 0> 297.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 212.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 240.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 340.0
TePb (mp-19717) <1 1 0> <1 1 0> 60.1
TePb (mp-19717) <1 1 1> <1 1 1> 73.6
CdTe (mp-406) <1 1 0> <1 1 0> 60.1
SiC (mp-7631) <0 0 1> <1 1 0> 300.5
SiC (mp-7631) <1 1 0> <1 1 0> 240.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 294.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 147 147 0 0 0
147 115 147 0 0 0
147 147 115 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
-19.7 11.1 11.1 0 0 0
11.1 -19.7 11.1 0 0 0
11.1 11.1 -19.7 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
33 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
-65 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
-16 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
-7.53
Poisson's Ratio
0.56

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2AgRh (mp-972530) 0.0000 0.014 3
Na2TiAu (mp-631554) 0.0000 0.824 3
KFeTc2 (mp-631396) 0.0000 1.492 3
Sc2OsPt (mp-862364) 0.0000 0.000 3
PmSbAu2 (mp-862953) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
K3W (mp-973446) 0.0000 1.498 2
LaHg (mp-734) 0.0000 0.000 2
BaZn (mp-902) 0.0000 0.000 2
InRh (mp-899) 0.0000 0.000 2
BeCo (mp-2773) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 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: In_d Pd Au
Final Energy/Atom
-4.4968 eV
Corrected Energy
-17.9872 eV
-17.9872 eV = -17.9872 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)