material

ZrCu5

ID:

mp-30603

DOI:

10.17188/1204990


Tags: Copper zirconium (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
-0.117 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
8.32 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

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]
InP (mp-20351) <1 1 0> <1 1 0> 0.004 201.2
InP (mp-20351) <1 1 1> <1 1 1> 0.004 246.4
CdS (mp-672) <0 0 1> <1 1 1> 0.017 246.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.026 332.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.027 332.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.029 237.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.032 189.7
Cu (mp-30) <1 0 0> <1 0 0> 0.034 237.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.034 189.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.043 189.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.046 237.1
Si (mp-149) <1 0 0> <1 0 0> 0.052 237.1
CdS (mp-672) <1 1 0> <1 1 0> 0.054 201.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.079 94.9
Cu (mp-30) <1 1 0> <1 1 0> 0.082 201.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.090 268.3
C (mp-66) <1 1 0> <1 1 0> 0.098 201.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.100 246.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.108 189.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.116 201.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.117 246.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.162 134.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.173 268.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.191 164.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.193 189.7
CdS (mp-672) <1 0 0> <1 0 0> 0.204 142.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.233 201.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.242 189.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.259 142.3
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.276 268.3
BN (mp-984) <0 0 1> <1 0 0> 0.277 332.0
Mg (mp-153) <1 1 1> <1 0 0> 0.277 237.1
GaN (mp-804) <1 1 0> <1 1 0> 0.289 268.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.294 284.6
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.296 164.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.309 189.7
Au (mp-81) <1 1 0> <1 1 0> 0.312 201.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.316 284.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.317 142.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.336 237.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.359 268.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.361 268.3
Ni (mp-23) <1 0 0> <1 1 1> 0.366 246.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.370 201.2
BN (mp-984) <1 0 0> <1 0 0> 0.371 237.1
Ge (mp-32) <1 1 1> <1 0 0> 0.371 284.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.376 164.3
NaCl (mp-22862) <1 1 1> <1 0 0> 0.387 284.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.402 134.1
Mg (mp-153) <0 0 1> <1 0 0> 0.411 237.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 107 107 0 0 0
107 196 107 0 0 0
107 107 196 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)
8.3 -2.9 -2.9 0 0 0
-2.9 8.3 -2.9 0 0 0
-2.9 -2.9 8.3 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
57 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Zr_sv
Final Energy/Atom
-4.9571 eV
Corrected Energy
-29.7426 eV
-29.7426 eV = -29.7426 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103165

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)