material

Cu

ID:

mp-998890

DOI:

10.17188/1317409


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
Non-magnetic
Formation Energy / Atom
0.034 eV

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

Energy Above Hull / Atom
0.034 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

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%)

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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
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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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)