material

CdCu2

ID:

mp-16775

DOI:

10.17188/1192158


Tags: Cadmium copper (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
Unknown
Formation Energy / Atom
0.012 eV

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

Energy Above Hull / Atom
0.012 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
8.93 g/cm3

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

Decomposes To
Cd + Cu
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Si (mp-149) <1 1 1> <0 0 1> 0.000 155.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.002 162.6
BN (mp-984) <1 0 1> <1 1 0> 0.004 140.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 66.6
CdS (mp-672) <0 0 1> <0 0 1> 0.006 199.9
C (mp-66) <1 1 1> <0 0 1> 0.007 22.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 22.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 66.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 88.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.017 66.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.022 162.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.024 66.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 66.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.027 66.6
BN (mp-984) <1 0 0> <0 0 1> 0.029 155.5
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.030 295.3
Si (mp-149) <1 1 0> <1 1 1> 0.032 295.3
Te2W (mp-22693) <0 0 1> <1 1 1> 0.032 221.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.034 66.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.060 325.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.060 199.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.067 288.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.071 162.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.075 140.8
Te2W (mp-22693) <0 1 1> <1 1 1> 0.077 295.3
Cu (mp-30) <1 1 0> <1 0 1> 0.078 92.6
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.079 295.3
Ag (mp-124) <1 1 1> <0 0 1> 0.083 88.8
CdS (mp-672) <1 0 1> <1 1 1> 0.087 295.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.091 277.9
GaN (mp-804) <1 0 0> <0 0 1> 0.092 355.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.093 155.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.094 325.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.095 155.5
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.096 324.2
BN (mp-984) <1 1 0> <0 0 1> 0.096 66.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.101 155.5
AlN (mp-661) <1 1 0> <1 0 0> 0.104 81.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.105 155.5
AlN (mp-661) <0 0 1> <0 0 1> 0.106 266.5
C (mp-66) <1 0 0> <1 0 1> 0.107 138.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.108 162.6
Mg (mp-153) <1 0 1> <1 1 0> 0.110 281.6
Al2O3 (mp-1143) <1 1 0> <1 1 1> 0.113 221.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.118 199.9
BN (mp-984) <0 0 1> <0 0 1> 0.129 22.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.130 355.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.133 66.6
AlN (mp-661) <1 0 1> <1 0 0> 0.142 162.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 84 70 0 0 0
84 148 70 0 0 0
70 70 158 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
10.7 -4.8 -2.6 0 0 0
-4.8 10.7 -2.6 0 0 0
-2.6 -2.6 8.7 0 0 0
0 0 0 40.9 0 0
0 0 0 0 40.9 0
0 0 0 0 0 31.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Cd
Final Energy/Atom
-3.0255 eV
Corrected Energy
-36.3065 eV
-36.3065 eV = -36.3065 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58955

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)