material

CuPt

ID:

mp-644311

DOI:

10.17188/1280433

Warnings: [?]
  1. Volume change > 20.0%

Tags: Copper platinum (1/1)

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
Non-magnetic
Formation Energy / Atom
-0.168 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
15.33 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.004 84.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.004 45.7
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.012 215.6
Ni (mp-23) <1 1 1> <0 0 1> 0.016 84.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.028 202.5
CdS (mp-672) <0 0 1> <0 0 1> 0.030 45.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.032 45.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.036 84.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.037 313.6
Te2W (mp-22693) <1 1 1> <0 0 1> 0.045 228.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.046 209.1
Si (mp-149) <1 0 0> <0 0 1> 0.048 209.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.050 163.3
WS2 (mp-224) <1 1 0> <0 0 1> 0.052 78.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.053 84.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.060 124.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.061 247.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.061 202.5
Mg (mp-153) <0 0 1> <0 0 1> 0.064 26.1
Mg (mp-153) <1 0 0> <1 1 0> 0.066 183.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.068 78.4
C (mp-48) <1 0 0> <1 0 0> 0.069 212.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.082 307.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.083 156.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.090 130.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.095 130.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.097 202.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.113 156.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.132 52.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.133 124.1
Ag (mp-124) <1 0 0> <0 0 1> 0.138 137.2
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.146 107.8
WS2 (mp-224) <1 0 0> <1 1 0> 0.154 183.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.155 26.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.156 26.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.165 163.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.174 202.5
Ag (mp-124) <1 1 0> <0 0 1> 0.174 98.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.176 267.8
Ge (mp-32) <1 1 0> <0 0 1> 0.176 235.2
CsI (mp-614603) <1 1 0> <0 0 1> 0.188 261.3
GaN (mp-804) <1 0 0> <1 1 0> 0.190 183.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.196 254.8
Au (mp-81) <1 1 0> <0 0 1> 0.200 98.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.208 235.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.217 141.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.229 313.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.231 267.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.248 235.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.250 313.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
336 143 128 -23 0 0
143 336 128 23 0 0
128 128 306 -0 0 0
-23 23 -0 55 0 0
0 0 0 0 55 -23
0 0 0 0 -23 96
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.5 -1.1 2.4 0 0
-1.5 4.2 -1.1 -2.4 0 0
-1.1 -1.1 4.2 0 0 0
2.4 -2.4 0 20.2 0 0
0 0 0 0 20.2 4.8
0 0 0 0 4.8 11.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pt
Final Energy/Atom
-5.2451 eV
Corrected Energy
-10.4901 eV
-10.4901 eV = -10.4901 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107118

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)