material

Zr3(Cu2Ge)2

ID:

mp-15985

DOI:

10.17188/1191497


Tags: Copper zirconium germanide (4/3/2) High pressure experimental phase

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
-0.486 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
7.70 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 129.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 108.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.006 108.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 108.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.015 144.1
Al (mp-134) <1 0 0> <1 0 0> 0.015 129.9
GaN (mp-804) <0 0 1> <0 0 1> 0.021 36.0
C (mp-48) <1 0 1> <1 1 0> 0.030 180.0
CdS (mp-672) <1 0 0> <1 0 0> 0.040 259.9
CdS (mp-672) <0 0 1> <0 0 1> 0.042 108.1
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.045 103.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.073 252.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.076 108.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.083 144.1
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.088 222.1
WS2 (mp-224) <1 1 0> <1 1 0> 0.090 315.1
Ag (mp-124) <1 1 0> <1 0 1> 0.094 266.5
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.095 288.3
BN (mp-984) <0 0 1> <1 1 1> 0.100 115.3
Ge (mp-32) <1 0 0> <1 0 0> 0.100 363.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.108 233.9
C (mp-48) <0 0 1> <0 0 1> 0.110 144.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.110 233.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.115 233.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.130 181.9
MgO (mp-1265) <1 1 0> <1 1 1> 0.141 230.6
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.148 173.0
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.149 173.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.151 129.9
WS2 (mp-224) <1 1 1> <1 1 0> 0.153 315.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.157 108.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.174 233.9
GaP (mp-2490) <1 1 0> <1 1 1> 0.177 173.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.179 355.4
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.189 173.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.195 129.9
Au (mp-81) <1 1 0> <1 0 1> 0.198 266.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.201 324.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.203 233.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.208 207.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.215 180.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.227 311.8
GaN (mp-804) <1 0 0> <1 0 1> 0.237 133.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.243 155.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.251 285.9
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.266 222.1
AlN (mp-661) <0 0 1> <0 0 1> 0.275 108.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.278 180.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.287 78.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.300 315.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 79 105 0 0 -0
79 208 105 0 0 -0
105 105 201 0 0 -0
0 0 0 98 -0 0
0 0 0 -0 98 0
-0 -0 -0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
6.7 -1 -3 0 0 0
-1 6.7 -3 0 0 0
-3 -3 8.1 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 15.5
Shear Modulus GV
74 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb2LiInGe2 (mp-977355) 0.5012 0.000 4
Yb3In3Ge2Au (mp-981207) 0.3898 0.000 4
Y3Al3NiGe2 (mp-10209) 0.4349 0.000 4
Er3Al3NiGe2 (mp-12388) 0.4031 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.4991 0.000 4
Co2P (mp-13446) 0.3841 0.024 2
Ni2P (mp-21167) 0.4947 0.003 2
Co2As (mp-18206) 0.6344 0.062 2
BaCl2 (mp-567680) 0.5258 0.030 2
Fe2P (mp-778) 0.3898 0.000 2
NiMoP (mp-7632) 0.3363 0.000 3
Hf3(SiCu2)2 (mp-15987) 0.2334 0.000 3
Zr3(SiCu2)2 (mp-7930) 0.2020 0.000 3
Lu3Ga5Ni (mp-973878) 0.1676 0.000 3
Hf3(Cu2Ge)2 (mp-10379) 0.0391 0.000 3
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: Cu_pv Ge_d Zr_sv
Final Energy/Atom
-6.1840 eV
Corrected Energy
-55.6561 eV
-55.6561 eV = -55.6561 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53286
Submitted by
User remarks:
  • Copper zirconium germanide (4/3/2)
  • High pressure experimental phase

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)