material

YCu

ID:

mp-712

DOI:

10.17188/1286613


Tags: Yttrium copper (1/1) Copper yttrium (1/1)

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
-0.236 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
6.01 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 60.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 51.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 157.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.004 102.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 188.3
GaN (mp-804) <0 0 1> <1 1 1> 0.005 62.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 157.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.007 272.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.007 136.9
C (mp-48) <1 0 0> <1 1 0> 0.009 154.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.010 188.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.010 108.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.016 83.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.016 60.5
C (mp-48) <0 0 1> <1 1 1> 0.019 21.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.024 154.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.025 68.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.025 83.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.025 108.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.025 222.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.027 325.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.027 188.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.029 72.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.030 51.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.031 62.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.039 217.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.040 188.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.044 325.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.049 96.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.050 308.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.050 181.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.051 217.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.052 188.3
GaP (mp-2490) <1 1 0> <1 0 0> 0.058 302.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.061 222.5
Al (mp-134) <1 1 0> <1 1 0> 0.063 68.5
Al (mp-134) <1 1 1> <1 1 1> 0.063 83.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.068 60.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.069 108.9
Mg (mp-153) <1 1 1> <1 1 1> 0.071 209.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.073 325.2
Si (mp-149) <1 0 0> <1 0 0> 0.073 60.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.075 239.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.079 60.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.087 154.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.089 325.2
C (mp-48) <1 1 1> <1 1 1> 0.094 272.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.094 108.9
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.103 325.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.104 308.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
116 47 47 0 0 0
47 116 47 0 0 0
47 47 116 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
11.3 -3.3 -3.3 0 0 0
-3.3 11.3 -3.3 0 0 0
-3.3 -3.3 11.3 0 0 0
0 0 0 27.9 0 0
0 0 0 0 27.9 0
0 0 0 0 0 27.9
Shear Modulus GV
35 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Y_sv
Final Energy/Atom
-5.5190 eV
Corrected Energy
-11.0381 eV
-11.0381 eV = -11.0381 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163697
  • 629426
  • 629435
  • 103142
  • 629433

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)