material

Y(Al2Cu)4

ID:

mp-11029

DOI:

10.17188/1187535


Tags: High pressure experimental phase Aluminium copper yttrium (8/4/1) Aluminum copper yttrium (8/4/1)

Material Details

Final Magnetic Moment
0.001 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
-0.306 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
4.66 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.000 155.0
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.000 191.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 77.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.002 77.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.008 310.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.009 77.5
Ag (mp-124) <1 0 0> <0 0 1> 0.015 155.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.016 310.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.025 310.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.027 201.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.036 271.4
Au (mp-81) <1 1 1> <1 0 0> 0.037 90.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.038 316.7
Cu (mp-30) <1 1 1> <1 0 0> 0.038 45.2
Cu (mp-30) <1 0 0> <1 0 0> 0.045 316.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.051 316.7
GaN (mp-804) <1 0 1> <1 1 0> 0.054 191.9
Ag (mp-124) <1 1 1> <1 0 0> 0.056 90.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.059 77.5
Au (mp-81) <1 0 0> <0 0 1> 0.062 155.0
C (mp-48) <1 0 1> <1 1 1> 0.069 100.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.070 135.7
BN (mp-984) <1 0 0> <1 1 0> 0.074 191.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.091 271.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.093 316.7
C (mp-48) <0 0 1> <1 0 0> 0.094 135.7
InAs (mp-20305) <1 1 0> <1 0 1> 0.095 269.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.096 271.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.097 77.5
PbSe (mp-2201) <1 1 1> <1 0 0> 0.097 135.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.100 269.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.101 45.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.102 135.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.107 135.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.108 135.7
BN (mp-984) <1 1 0> <1 0 0> 0.112 135.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.113 310.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.114 77.5
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.130 191.9
GaSb (mp-1156) <1 1 1> <1 0 0> 0.130 135.7
C (mp-48) <1 0 0> <1 1 0> 0.148 191.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.161 135.7
CdS (mp-672) <1 0 0> <1 1 0> 0.164 255.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.166 269.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.179 319.9
BN (mp-984) <1 1 1> <1 0 0> 0.181 135.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.186 155.0
CdSe (mp-2691) <1 1 0> <1 0 1> 0.199 269.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.201 155.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.207 77.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
184 58 58 0 0 0
58 182 64 0 0 0
58 64 182 0 0 0
0 0 0 68 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.5 -1.5 0 0 0
-1.5 6.6 -1.9 0 0 0
-1.5 -1.9 6.6 0 0 0
0 0 0 14.6 0 0
0 0 0 0 18.1 0
0 0 0 0 0 18.1
Shear Modulus GV
60 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd(Al2Cu)4 (mp-974729) 0.0652 0.000 3
Gd(Al2Cu)4 (mp-973553) 0.0262 0.000 3
Dy(Al2Cu)4 (mp-984726) 0.0095 0.000 3
Tm(Al2Cu)4 (mp-865864) 0.0370 0.000 3
Sm(Al2Cu)4 (mp-16498) 0.0355 0.000 3
Be12V (mp-571438) 0.2333 0.000 2
Be12Pt (mp-571622) 0.1348 0.121 2
Be12Nb (mp-568912) 0.2276 0.000 2
Be12Mo (mp-1475) 0.2384 0.000 2
Be12Pd (mp-12666) 0.1409 0.082 2
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: Al Cu_pv Y_sv
Final Energy/Atom
-4.3705 eV
Corrected Energy
-56.8164 eV
-56.8164 eV = -56.8164 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 607184
  • 57727
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium copper yttrium (8/4/1)

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)