material

InCuPd2

ID:

mp-867308

DOI:

10.17188/1311977


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
-0.389 eV

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

Energy Above Hull / Atom
0.004 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
10.28 g/cm3

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

Decomposes To
Cu3Pd + In3Pd5
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]
GaTe (mp-542812) <0 0 1> <1 1 0> 226.2
SiC (mp-7631) <1 0 0> <1 0 0> 279.9
SiC (mp-8062) <1 1 1> <1 0 0> 199.9
SiC (mp-7631) <0 0 1> <1 0 0> 199.9
SiC (mp-11714) <0 0 1> <1 0 0> 199.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 239.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 279.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 199.9
AlN (mp-661) <1 0 0> <1 0 0> 279.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 319.9
Mg (mp-153) <0 0 1> <1 0 0> 279.9
Ni (mp-23) <1 0 0> <1 0 0> 159.9
Ni (mp-23) <1 1 1> <1 1 1> 277.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 80.0
InP (mp-20351) <1 0 0> <1 0 0> 319.9
GaN (mp-804) <0 0 1> <1 1 1> 277.0
Si (mp-149) <1 1 0> <1 1 0> 169.6
Si (mp-149) <1 1 1> <1 1 1> 207.8
AlN (mp-661) <0 0 1> <1 1 0> 169.6
Te2W (mp-22693) <1 0 1> <1 0 0> 199.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 319.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 169.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 207.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 359.9
TiO2 (mp-390) <0 0 1> <1 0 0> 359.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 319.9
C (mp-48) <1 0 1> <1 1 0> 339.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 279.9
WS2 (mp-224) <0 0 1> <1 0 0> 279.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 199.9
SiC (mp-11714) <1 0 1> <1 1 0> 226.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 169.6
LaF3 (mp-905) <0 0 1> <1 1 0> 226.2
BN (mp-984) <0 0 1> <1 1 0> 282.7
BN (mp-984) <1 0 1> <1 1 0> 339.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 277.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 69.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 69.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 319.9
Ag (mp-124) <1 1 1> <1 1 1> 207.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 359.9
GaP (mp-2490) <1 1 0> <1 1 0> 169.6
GaP (mp-2490) <1 1 1> <1 1 1> 207.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 40.0
NaCl (mp-22862) <1 0 0> <1 0 0> 159.9
MoS2 (mp-1434) <1 0 1> <1 0 0> 279.9
GaN (mp-804) <1 0 0> <1 1 0> 169.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 226.2
CdWO4 (mp-19387) <0 0 1> <1 1 1> 277.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 159.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 140 140 0 0 0
140 105 140 0 0 0
140 140 105 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
-18.4 10.5 10.5 0 0 0
10.5 -18.4 10.5 0 0 0
10.5 10.5 -18.4 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 15
Shear Modulus GV
33 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
-71 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
-19 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
-7.32
Poisson's Ratio
0.58

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
PaAu3 (mp-865858) 0.0000 0.000 2
Hg3F (mp-973778) 0.0000 0.161 2
Rb3Nd (mp-974850) 0.0000 0.603 2
Nb3Ni (mp-999396) 0.0000 0.136 2
CrNi3 (mp-1007975) 0.0000 0.130 2
PrMgTl2 (mp-975914) 0.0000 0.002 3
LiBePt2 (mp-862316) 0.0000 0.000 3
LiBBr2 (mp-631545) 0.0000 1.678 3
ReW2Br (mp-631424) 0.0000 1.450 3
BSe2Cl (mp-631529) 0.0000 1.689 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.098 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.035 1
Al (mp-998860) 0.0000 0.095 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 Cu_pv Pd
Final Energy/Atom
-4.6862 eV
Corrected Energy
-18.7447 eV
-18.7447 eV = -18.7447 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)