material

Cu

ID:

mp-998890

DOI:

10.17188/1317409


Tags: Copper

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
0.035 eV

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

Energy Above Hull / Atom
0.035 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
8.90 g/cm3

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

Decomposes To
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
WS2 (mp-224) <0 0 1> <1 0 0> -0.033 123.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.033 132.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.033 123.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.027 132.0
InP (mp-20351) <1 1 1> <1 0 0> -0.014 123.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.012 173.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.000 228.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 33.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 46.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.001 57.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 33.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.002 228.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 46.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.002 57.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.003 128.4
CdS (mp-672) <0 0 1> <1 0 0> 0.007 123.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.010 100.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.010 123.8
AlN (mp-661) <1 1 1> <1 0 0> 0.011 198.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.015 128.4
Ag (mp-124) <1 1 1> <1 0 0> 0.017 148.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 128.4
Ge (mp-32) <1 0 0> <1 0 0> 0.020 33.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.021 148.5
Ni (mp-23) <1 1 0> <1 1 0> 0.021 35.0
Ge (mp-32) <1 1 0> <1 1 0> 0.024 46.7
Si (mp-149) <1 0 0> <1 0 0> 0.024 148.5
Ge (mp-32) <1 1 1> <1 1 1> 0.025 57.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.027 173.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.032 221.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.032 228.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.041 41.3
GaN (mp-804) <1 0 1> <1 0 0> 0.044 189.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.044 165.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.045 93.4
Cu (mp-30) <1 0 0> <1 0 0> 0.048 66.0
CdS (mp-672) <1 0 1> <1 1 0> 0.049 163.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.054 46.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.054 105.0
SiC (mp-11714) <1 1 1> <1 1 1> 0.054 328.7
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.055 198.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.056 16.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.061 70.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.061 46.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.062 231.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.067 23.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.067 66.0
C (mp-48) <1 0 1> <1 0 0> 0.068 99.0
GaN (mp-804) <0 0 1> <1 0 0> 0.068 123.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.069 107.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 150 150 0 0 0
150 137 150 0 0 0
150 150 137 0 0 0
0 0 0 98 0 0
0 0 0 0 98 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
-50.7 26.5 26.5 0 0 0
26.5 -50.7 26.5 0 0 0
26.5 26.5 -50.7 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 10.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
-18 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
-20.62
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.208 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.132 2
ScCu (mp-1169) 0.0000 0.000 2
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Mn (mp-1055908) 0.0000 0.147 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: Cu_pv
Final Energy/Atom
-4.0646 eV
Corrected Energy
-4.0646 eV
-4.0646 eV = -4.0646 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 183263
Submitted by
User remarks:
  • Copper

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)