material

Cu

ID:

mp-30

DOI:

10.17188/1204433


Tags: Copper Copper zinc (2.66/1.33)

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
0.000 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
8.92 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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 52.3
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.002 209.3
Al (mp-134) <1 0 0> <1 0 0> 0.002 65.4
Au (mp-81) <1 1 0> <1 1 0> 0.003 74.0
Au (mp-81) <1 1 1> <1 1 1> 0.003 90.6
AlN (mp-661) <1 0 1> <1 0 0> 0.005 196.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 158.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.007 129.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.010 196.2
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.015 203.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.019 55.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 65.4
CdS (mp-672) <1 1 1> <1 0 0> 0.022 52.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.023 55.5
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.023 68.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.025 158.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.029 209.3
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.031 222.3
Ag (mp-124) <1 1 0> <1 1 0> 0.032 74.0
Ag (mp-124) <1 1 1> <1 1 1> 0.033 90.6
Te2W (mp-22693) <1 1 0> <1 1 0> 0.033 111.0
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.035 327.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.037 332.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.038 65.4
C (mp-48) <0 0 1> <1 1 1> 0.044 68.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.045 65.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.050 22.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.052 68.0
CdS (mp-672) <1 0 0> <1 1 0> 0.057 203.5
CdS (mp-672) <1 1 0> <1 1 0> 0.067 148.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.067 65.4
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.070 222.3
SiC (mp-11714) <1 1 0> <1 1 1> 0.071 271.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.082 55.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.085 68.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.090 203.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.094 274.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.095 313.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.096 68.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.097 156.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.097 68.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.099 104.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.100 196.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.103 271.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.104 327.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.105 235.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.108 294.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.109 170.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.110 148.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.111 65.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 1.31, 0.08 0.60
(332) 1.43, 0.09 0.00
(322) 1.45, 0.09 0.00
(100) 1.47, 0.09 0.20
(221) 1.48, 0.09 0.03
(331) 1.52, 0.09 0.06
(311) 1.54, 0.10 0.08
(110) 1.56, 0.10 0.00
(321) 1.58, 0.10 0.00
(210) 1.60, 0.10 0.03
(320) 1.62, 0.10 0.00
(211) 1.63, 0.10 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.39, 0.09

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 129 129 0 0 0
129 159 129 0 0 0
129 129 159 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
23.2 -10.4 -10.4 0 0 0
-10.4 23.2 -10.4 0 0 0
-10.4 -10.4 23.2 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
4.17
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Cu_pv
Final Energy/Atom
-4.0988 eV
Corrected Energy
-4.0988 eV
-4.0988 eV = -4.0988 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52256
  • 53755
  • 43493
  • 627113
  • 627114
  • 627115
  • 627117
  • 180109
  • 629460
  • 53758
  • 655129
  • 64699
  • 53756
  • 53757
  • 53246
  • 53247

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)