material

Zr3Cu
ID:

mp-580287
DOI:

10.17188/1276764

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
0.038 eV

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

Energy Above Hull / Atom
0.140 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
6.92 g/cm3

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

Decomposes To
Zr + 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 149.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.003 224.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 149.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 211.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.005 226.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.008 211.6
GaN (mp-804) <1 0 0> <1 1 0> 0.013 185.2
BN (mp-984) <0 0 1> <1 0 0> 0.016 130.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.022 105.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.029 243.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.031 226.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.036 226.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.037 280.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.044 226.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.051 291.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.061 280.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.064 355.4
Cu (mp-30) <1 0 0> <1 0 0> 0.065 168.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.068 226.8
SiC (mp-7631) <1 1 0> <1 1 1> 0.071 162.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.073 226.8
Mg (mp-153) <1 0 0> <1 1 0> 0.073 185.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.075 93.5
C (mp-48) <1 0 0> <1 1 0> 0.080 291.0
Mg (mp-153) <1 1 1> <1 0 0> 0.080 149.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.082 226.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.083 149.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.087 355.4
Ni (mp-23) <1 1 1> <1 1 0> 0.096 105.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.101 226.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.113 149.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.114 158.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.116 97.2
Ni (mp-23) <1 1 0> <1 1 0> 0.118 52.9
C (mp-66) <1 0 0> <1 0 0> 0.119 168.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.122 132.3
TiO2 (mp-390) <1 0 0> <1 1 0> 0.125 185.2
Ge (mp-32) <1 0 0> <1 0 0> 0.126 168.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.131 130.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.141 130.9
Ge (mp-32) <1 1 1> <1 1 1> 0.142 226.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.148 317.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.149 79.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.158 299.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.159 226.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.159 185.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.163 32.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.168 185.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.169 185.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
126 85 85 0 0 0
85 126 85 -0 0 0
85 85 126 0 -0 0
0 -0 0 25 0 0
0 0 -0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
17.5 -7.1 -7.1 0 0 0
-7.1 17.5 -7.1 0 0 0
-7.1 -7.1 17.5 0 0 0
0 0 0 39.5 0 0
0 0 0 0 39.5 0
0 0 0 0 0 39.5
Shear Modulus GV
23 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.39

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5954 0.057 4
CeDy3 (mp-984779) 0.0000 0.083 2
RbCa3 (mp-975404) 0.0002 0.212 2
PrSm3 (mp-975812) 0.0002 0.016 2
Sm3Dy (mp-978906) 0.0002 0.016 2
TiGa (mp-2767) 0.0001 0.000 2
LiCa6Ge (mp-12609) 0.0019 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4405 0.000 3
GaCo2Ni (mp-1018060) 0.1698 0.080 3
CrCoPt2 (mp-570863) 0.2276 0.035 3
He (mp-614456) 0.0019 0.009 1
Sc (mp-36) 0.0000 0.044 1
Xe (mp-611517) 0.0019 0.005 1
Eu (mp-623532) 0.0019 0.075 1
Sm (mp-21377) 0.0006 0.011 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
24
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Cu_pv
Final Energy/Atom
-7.3981 eV
Corrected Energy
-29.5923 eV
-29.5923 eV = -29.5923 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)