material

Y3Al7Cu2

ID:

mp-865990

DOI:

10.17188/1311161


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
-0.490 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
4.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.021 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 183.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.005 314.6
Mg (mp-153) <0 0 1> <0 0 1> 0.012 26.2
InP (mp-20351) <1 1 1> <0 0 1> 0.013 183.5
Al (mp-134) <1 1 1> <0 0 1> 0.016 340.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.019 78.7
AlN (mp-661) <0 0 1> <0 0 1> 0.021 236.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 183.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 183.5
Si (mp-149) <1 0 0> <0 0 1> 0.039 209.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.040 209.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.041 140.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.047 183.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.047 26.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.048 26.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.051 340.8
BN (mp-984) <0 0 1> <0 0 1> 0.055 104.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.063 314.6
Mg (mp-153) <1 1 0> <0 0 1> 0.063 262.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.066 157.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.076 157.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.078 52.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.108 183.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.125 209.7
Mg (mp-153) <1 1 1> <0 0 1> 0.143 209.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.146 104.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.162 236.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.163 157.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.172 340.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.173 78.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.185 209.7
GaN (mp-804) <1 1 0> <0 0 1> 0.186 262.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.188 209.7
Si (mp-149) <1 1 0> <0 0 1> 0.193 209.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.209 140.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.209 236.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.213 314.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.230 314.6
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.234 209.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.236 288.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.245 104.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.246 104.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.252 183.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.267 314.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.277 262.2
AlN (mp-661) <1 1 1> <1 0 1> 0.293 142.6
CdS (mp-672) <0 0 1> <0 0 1> 0.317 104.9
Al (mp-134) <1 0 0> <0 0 1> 0.318 288.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.342 314.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.344 78.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 44 50 -3 -0 0
44 165 50 3 0 0
50 50 174 -0 -0 0
-3 3 -0 68 0 0
-0 0 -0 0 68 -3
0 0 0 0 -3 61
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.4 -1.6 0.4 0 0
-1.4 6.9 -1.6 -0.4 0 0
-1.6 -1.6 6.7 0 0 0
0.4 -0.4 0 14.8 0 0
0 0 0 0 14.8 0.8
0 0 0 0 0.8 16.6
Shear Modulus GV
63 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Y_sv Al Cu_pv
Final Energy/Atom
-4.9769 eV
Corrected Energy
-59.7224 eV
-59.7224 eV = -59.7224 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)