material

CuPt7

ID:

mp-12608

DOI:

10.17188/1189009


Tags: Copper platinum (1/7)

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
-0.076 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
19.41 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
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 ↑ ↓

  • 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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 107.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 310.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.002 62.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.006 107.5
CdS (mp-672) <0 0 1> <1 1 1> 0.007 107.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 107.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 107.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 248.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.012 310.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.016 62.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 87.8
Ag (mp-124) <1 0 0> <1 0 0> 0.019 310.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.022 248.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.032 62.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.032 87.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.033 107.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 310.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.075 310.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.090 263.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.092 248.3
Ni (mp-23) <1 0 0> <1 0 0> 0.098 62.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.099 87.8
Au (mp-81) <1 0 0> <1 0 0> 0.104 310.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.118 107.5
Mg (mp-153) <1 0 0> <1 0 0> 0.151 248.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.175 310.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.178 175.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.184 263.4
C (mp-48) <1 0 0> <1 1 0> 0.230 175.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.251 310.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.278 62.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.281 186.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.291 310.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.296 263.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.342 87.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.345 87.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.389 310.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.406 310.4
Si (mp-149) <1 1 1> <1 0 0> 0.408 310.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.428 310.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.429 186.2
BN (mp-984) <1 0 0> <1 1 0> 0.450 175.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.451 87.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.493 62.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.503 310.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.504 87.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.508 62.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.531 186.2
GaN (mp-804) <1 0 0> <1 0 0> 0.572 248.3
C (mp-48) <1 1 0> <1 1 0> 0.589 263.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
321 207 207 0 0 0
207 321 207 0 0 0
207 207 321 0 0 0
0 0 0 87 0 0
0 0 0 0 87 0
0 0 0 0 0 87
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.5 -2.5 0 0 0
-2.5 6.3 -2.5 0 0 0
-2.5 -2.5 6.3 0 0 0
0 0 0 11.5 0 0
0 0 0 0 11.5 0
0 0 0 0 0 11.5
Shear Modulus GV
75 GPa
Bulk Modulus KV
245 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
245 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
245 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pt
Final Energy/Atom
-5.8867 eV
Corrected Energy
-47.0940 eV
-47.0940 eV = -47.0940 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108775

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)