material

ZnCu

ID:

mp-987

DOI:

10.17188/1316761


Tags: Copper zinc (1/1) Zhanghengite Copper zinc (1/1) - HT

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
-0.077 eV

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

Energy Above Hull / Atom
0.005 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
8.25 g/cm3

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

Decomposes To
Cu + Zn8Cu5
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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 78.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.000 111.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 45.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.002 113.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.003 197.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.003 15.2
Al (mp-134) <1 1 1> <1 1 1> 0.003 197.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.003 227.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.003 43.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.007 254.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.007 43.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.009 111.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.014 227.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 43.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.014 271.7
Cu (mp-30) <1 1 0> <1 1 0> 0.015 37.2
Te2W (mp-22693) <1 1 1> <1 1 1> 0.017 227.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.019 254.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.019 306.8
CdS (mp-672) <1 0 0> <1 1 0> 0.021 86.8
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.022 184.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.026 106.3
Au (mp-81) <1 0 0> <1 0 0> 0.026 17.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.026 113.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.027 227.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.029 70.1
Au (mp-81) <1 1 0> <1 1 0> 0.030 24.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.031 131.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.035 136.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.038 148.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.039 182.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.040 157.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.043 131.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 111.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.044 78.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.046 272.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.047 140.2
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.048 198.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.048 254.2
CdS (mp-672) <0 0 1> <1 1 1> 0.051 15.2
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.054 87.6
InAs (mp-20305) <1 1 1> <1 0 0> 0.057 131.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.060 99.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.063 157.8
CdS (mp-672) <1 1 1> <1 1 1> 0.063 258.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.064 210.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.065 298.0
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.065 131.5
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.068 161.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.068 136.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 111 111 0 0 0
111 121 111 0 0 -0
111 111 121 -0 0 0
0 0 -0 84 0 0
0 0 0 0 84 0
0 -0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
68.3 -32.7 -32.7 0 0 0
-32.7 68.3 -32.7 0 0 0
-32.7 -32.7 68.3 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
53 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
18.10
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Zn
Final Energy/Atom
-2.7624 eV
Corrected Energy
-5.5248 eV
-5.5248 eV = -5.5248 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103152
  • 56276
  • 629462

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)