material

ZrCu

ID:

mp-2210

DOI:

10.17188/1197348


Tags: Copper zirconium(1/1) Copper zirconium (1/1) Zirconium copper (1/1) - B2

Material Details

Final Magnetic Moment
0.531 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
-0.111 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.018 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
7.33 g/cm3

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

Decomposes To
ZrCu5 + Zr2Cu
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%)

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]
Cu (mp-30) <1 1 0> <1 1 0> 0.001 166.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 192.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.011 75.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.011 225.0
SiC (mp-7631) <1 0 1> <1 1 0> 0.012 333.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.013 267.9
Si (mp-149) <1 0 0> <1 0 0> 0.016 267.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.017 166.7
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.018 296.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.018 192.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.019 74.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.020 96.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.023 74.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.024 42.9
Al (mp-134) <1 1 1> <1 0 0> 0.025 225.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.025 60.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.026 74.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.030 166.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.035 225.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.043 45.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.044 55.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.049 117.9
CdS (mp-672) <1 1 1> <1 1 1> 0.049 259.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.061 257.6
Ag (mp-124) <1 0 0> <1 0 0> 0.064 85.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.065 21.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.067 225.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.069 150.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.070 107.1
C (mp-48) <0 0 1> <1 1 0> 0.071 106.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.073 53.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.085 45.5
C (mp-48) <1 0 1> <1 0 0> 0.085 160.7
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.086 287.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.088 136.4
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.100 257.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.113 212.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.115 227.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.115 107.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.119 203.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.121 166.7
SiC (mp-7631) <1 1 1> <1 1 0> 0.122 242.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.123 225.0
AlN (mp-661) <1 0 1> <1 0 0> 0.128 246.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.129 272.8
WS2 (mp-224) <1 1 1> <1 0 0> 0.136 235.7
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.138 289.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.143 333.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.144 106.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.148 45.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 105 105 0 0 0
105 141 105 0 0 0
105 105 141 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
19.3 -8.2 -8.2 0 0 0
-8.2 19.3 -8.2 0 0 0
-8.2 -8.2 19.3 0 0 0
0 0 0 23.1 0 0
0 0 0 0 23.1 0
0 0 0 0 0 23.1
Shear Modulus GV
33 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Zr_sv
Final Energy/Atom
-6.4351 eV
Corrected Energy
-12.8702 eV
-12.8702 eV = -12.8702 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181273
  • 629474
  • 103163
  • 167594

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)