material

YCu5

ID:

mp-2797

DOI:

10.17188/1202111


Tags: Copper yttrium (5/1)

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
-0.185 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
7.54 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
P6/mmm [191]
Hall
-P 6 2
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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 66.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 66.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 88.0
BN (mp-984) <1 0 1> <0 0 1> 0.007 242.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.011 22.0
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.015 125.4
C (mp-66) <1 1 1> <0 0 1> 0.017 22.0
CdS (mp-672) <0 0 1> <0 0 1> 0.018 198.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.019 198.1
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.021 90.3
BN (mp-984) <0 0 1> <0 0 1> 0.024 22.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 66.0
AlN (mp-661) <1 1 0> <1 0 0> 0.026 82.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.026 284.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.027 164.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.027 154.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.032 284.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.036 71.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.036 143.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.037 154.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.040 213.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.041 22.0
Si (mp-149) <1 1 1> <0 0 1> 0.041 154.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.042 284.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.043 164.2
BN (mp-984) <1 0 0> <0 0 1> 0.044 154.1
Al (mp-134) <1 0 0> <1 0 0> 0.047 82.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.047 352.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.047 286.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.049 213.3
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.051 184.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.052 286.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.053 307.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.056 164.2
GaN (mp-804) <0 0 1> <1 1 1> 0.057 125.4
Ge (mp-32) <1 1 0> <1 1 0> 0.067 142.2
GaSe (mp-1943) <1 0 0> <1 0 1> 0.067 270.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.069 301.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.070 284.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.075 198.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.079 164.2
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.080 154.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.083 184.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.084 266.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.087 66.0
Ge (mp-32) <1 1 1> <1 1 0> 0.087 284.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.087 88.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.088 82.1
Ge (mp-32) <1 0 0> <1 0 0> 0.089 164.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.090 284.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 81 80 0 0 0
81 158 80 0 0 0
80 80 185 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
9.4 -3.5 -2.5 0 0 0
-3.5 9.4 -2.5 0 0 0
-2.5 -2.5 7.6 0 0 0
0 0 0 23.3 0 0
0 0 0 0 23.3 0
0 0 0 0 0 25.8
Shear Modulus GV
42 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Y_sv
Final Energy/Atom
-4.6788 eV
Corrected Energy
-28.0728 eV
-28.0728 eV = -28.0728 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103144
  • 103145
  • 629432
  • 629436

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)