material

Cu3Pt

ID:

mp-12086

DOI:

10.17188/1188563


Tags: Copper platinum (3/1)

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
Unknown
Formation Energy / Atom
-0.138 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
12.41 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 69.3
Ni (mp-23) <1 0 0> <1 0 0> 0.001 110.9
Ni (mp-23) <1 1 0> <1 1 0> 0.001 156.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.002 176.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 168.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 346.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.007 176.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 124.7
Au (mp-81) <1 0 0> <1 0 0> 0.013 69.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.014 346.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.024 124.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.026 249.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.028 110.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.028 346.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.031 221.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.033 27.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.034 346.5
GaN (mp-804) <1 1 0> <1 1 0> 0.040 58.8
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.040 333.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.044 352.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.045 39.2
Mg (mp-153) <1 0 1> <1 0 0> 0.046 207.9
Mg (mp-153) <1 0 0> <1 0 0> 0.054 83.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.062 55.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.063 124.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.063 48.0
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.067 221.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.068 176.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.071 333.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.072 313.6
GaN (mp-804) <1 0 1> <1 0 0> 0.074 207.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.091 176.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.111 207.9
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.111 156.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.114 156.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.117 27.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.123 235.6
BN (mp-984) <0 0 1> <1 1 1> 0.131 72.0
C (mp-48) <0 0 1> <1 1 0> 0.145 78.4
C (mp-48) <1 1 0> <1 0 0> 0.147 235.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.164 207.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.166 332.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.167 333.2
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.170 137.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.171 332.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.171 124.7
Mg (mp-153) <1 1 0> <1 1 0> 0.171 58.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.179 215.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.182 176.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.189 24.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 141 141 0 0 0
141 196 141 0 0 0
141 141 196 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
12.9 -5.4 -5.4 0 0 0
-5.4 12.9 -5.4 0 0 0
-5.4 -5.4 12.9 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
59 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
1.51
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pt
Final Energy/Atom
-4.7255 eV
Corrected Energy
-18.9021 eV
-18.9021 eV = -18.9021 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 628749

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)