material

Zr2Cu

ID:

mp-193

DOI:

10.17188/1194188


Tags: Zirconium copper (2/1) - tetragonal part Copper zirconium(1/2)

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
-0.136 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
6.97 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 ↑ ↓

  • 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]
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.000 208.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 52.2
Cu (mp-30) <1 0 0> <0 0 1> 0.002 52.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.004 83.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.004 145.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.013 264.2
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.015 264.2
BN (mp-984) <1 1 1> <0 0 1> 0.025 135.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.031 253.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.042 282.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.048 253.9
Au (mp-81) <1 1 0> <0 0 1> 0.053 271.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.056 240.3
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.060 113.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.071 261.1
Te2W (mp-22693) <0 1 1> <0 0 1> 0.075 292.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.076 323.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.079 135.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.084 108.8
KCl (mp-23193) <1 1 0> <1 0 0> 0.086 290.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.101 167.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.102 302.9
SiC (mp-11714) <1 1 0> <0 0 1> 0.105 323.8
GaN (mp-804) <0 0 1> <1 0 0> 0.111 36.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.118 181.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.134 253.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.140 153.9
NaCl (mp-22862) <1 1 0> <1 0 0> 0.143 181.4
C (mp-48) <1 1 1> <1 0 1> 0.154 302.0
BN (mp-984) <1 0 1> <0 0 1> 0.158 219.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.160 177.6
AlN (mp-661) <1 1 1> <0 0 1> 0.160 282.0
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.160 282.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.161 188.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.161 302.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.167 334.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.172 104.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.184 229.8
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.185 125.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.187 217.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.191 188.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.194 188.7
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.197 302.9
GaN (mp-804) <1 0 1> <1 0 1> 0.198 37.7
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.202 253.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.203 181.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.204 302.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.206 135.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.210 167.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.210 253.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 64 88 -0 0 0
64 177 88 -0 0 0
88 88 148 0 0 0
-0 -0 0 64 0 0
0 0 0 0 64 -0
0 0 0 0 -0 33
Compliance Tensor Sij (10-12Pa-1)
8.1 -0.8 -4.4 0 0 0
-0.8 8.1 -4.4 0 0 0
-4.4 -4.4 12 0 0 0
0 0 0 15.7 0 0
0 0 0 0 15.7 0
0 0 0 0 0 30.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Zr_sv
Final Energy/Atom
-7.2013 eV
Corrected Energy
-21.6039 eV
-21.6039 eV = -21.6039 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103164
  • 151846

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)