material

InCuPt2
ID:

mp-639659
DOI:

10.17188/1279844

Tags: Copper indium platinum (1/1/2)

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
NM
Formation Energy / Atom
-0.354 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
14.74 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.000 66.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 16.7
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.003 250.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.005 68.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.010 47.0
WS2 (mp-224) <1 0 1> <1 1 1> 0.013 138.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.015 94.1
Ge (mp-32) <1 0 0> <0 0 1> 0.021 33.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.024 228.9
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.025 155.2
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.032 88.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.035 216.9
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.042 91.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.051 55.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.056 350.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.069 233.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.074 333.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.077 33.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.082 250.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.083 266.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.085 114.5
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.087 55.5
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.111 222.0
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.114 243.9
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.118 249.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.120 125.4
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.123 88.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.129 33.4
Si (mp-149) <1 1 0> <1 0 0> 0.130 125.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.131 350.4
Si (mp-149) <1 0 0> <1 1 0> 0.133 88.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.135 156.8
CdS (mp-672) <1 0 1> <1 1 1> 0.148 194.2
Ni (mp-23) <1 1 0> <1 0 0> 0.166 141.1
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.171 160.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.181 156.8
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.181 317.0
Si (mp-149) <1 1 1> <1 0 0> 0.181 156.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.189 156.8
CdS (mp-672) <1 1 0> <1 0 0> 0.195 344.9
GaTe (mp-542812) <0 0 1> <0 0 1> 0.199 150.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.203 274.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.210 133.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.218 266.0
TePb (mp-19717) <1 1 0> <1 0 1> 0.237 183.2
Fe3O4 (mp-19306) <1 1 0> <1 0 1> 0.239 206.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.243 45.8
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.245 250.8
MgO (mp-1265) <1 1 0> <1 0 1> 0.248 206.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.248 282.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
221 148 148 0 0 0
148 232 137 0 0 0
148 137 232 0 0 0
0 0 0 86 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
9.7 -3.9 -3.9 0 0 0
-3.9 8.2 -2.3 0 0 0
-3.9 -2.3 8.2 0 0 0
0 0 0 11.6 0 0
0 0 0 0 13.4 0
0 0 0 0 0 13.4
Shear Modulus GV
64 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiAgHg2 (mp-30341) 0.0632 0.141 3
CaYMg6 (mp-1023366) 0.2450 0.037 3
MnGaNi2 (mp-1066921) 0.0893 0.028 3
FeNiPt2 (mp-13463) 0.0974 0.000 3
TiCdHg2 (mp-11300) 0.0978 0.089 3
Cr8Ni50Mo15W2 (mp-767372) 0.2636 0.028 4
CrFeCoNi (mp-1012640) 0.3054 0.065 4
CrFeCoNi (mp-1096923) 0.3572 0.193 4
Cs3Ni (mp-985605) 0.0103 0.701 2
Fe3Pt (mp-11798) 0.0027 0.043 2
RuAu3 (mp-974364) 0.0026 0.366 2
UF3 (mp-865239) 0.0052 0.134 2
MgCd3 (mp-1094771) 0.0077 0.018 2
K (mp-972981) 0.2042 0.008 1
Pr (mp-567630) 0.1854 0.008 1
Sc (mp-1055932) 0.2152 0.052 1
Ca (mp-45) 0.1671 0.000 1
Pr (mp-1059528) 0.2422 0.010 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 Pt
Final Energy/Atom
-5.1024 eV
Corrected Energy
-20.4095 eV
-20.4095 eV = -20.4095 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 108380
Submitted by
User remarks:
  • Copper indium platinum (1/1/2)

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)