material

ZrAlCu2

ID:

mp-3736

DOI:

10.17188/1207352

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: High pressure experimental phase Aluminium copper zirconium (1/2/1) Aluminum copper zirconium (1/2/1)

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
Non-magnetic
Formation Energy / Atom
-0.356 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
6.67 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
Fm3m [225]
Hall
-F 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 ↑ ↓

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]
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 351.2
Ni (mp-23) <1 1 0> <1 1 0> 0.001 331.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 195.1
Ag (mp-124) <1 0 0> <1 0 0> 0.003 156.1
Ag (mp-124) <1 1 0> <1 1 0> 0.003 220.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 351.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.006 202.8
Au (mp-81) <1 0 0> <1 0 0> 0.007 156.1
Au (mp-81) <1 1 1> <1 1 1> 0.007 270.4
Au (mp-81) <1 1 0> <1 1 0> 0.007 220.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.007 220.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 312.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.012 202.8
Cu (mp-30) <1 1 1> <1 1 1> 0.020 67.6
Cu (mp-30) <1 1 0> <1 1 0> 0.020 55.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.028 39.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.028 202.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.029 67.6
Mg (mp-153) <0 0 1> <1 1 1> 0.029 270.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.029 55.2
GaN (mp-804) <0 0 1> <1 0 0> 0.030 312.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 156.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.036 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.037 67.6
Cu (mp-30) <1 0 0> <1 1 0> 0.037 276.0
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.039 270.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.043 331.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.043 276.0
AlN (mp-661) <0 0 1> <1 0 0> 0.050 273.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.053 39.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.055 67.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.056 117.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.056 55.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.057 165.6
Te2W (mp-22693) <0 1 0> <1 1 1> 0.066 270.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.069 220.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.069 270.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.074 156.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.078 312.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.079 39.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.081 270.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.082 270.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.083 67.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.084 55.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.088 165.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.089 39.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.091 165.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.092 67.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.094 55.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.103 351.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 105 105 0 0 0
105 175 105 0 0 0
105 105 175 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
10.5 -3.9 -3.9 0 0 0
-3.9 10.5 -3.9 0 0 0
-3.9 -3.9 10.5 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
53 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Zr_sv Al Cu_pv
Final Energy/Atom
-5.4795 eV
Corrected Energy
-21.9180 eV
-21.9180 eV = -21.9180 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 607205
  • 185282
  • 57732
  • 656062
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium copper zirconium (1/2/1)

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)