material

Zr3(Cu2Si)2

ID:

mp-7930

DOI:

10.17188/1307836


Tags: High pressure experimental phase Zirconium copper silicide (3/4/2)

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
Non-magnetic
Formation Energy / Atom
-0.529 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
6.88 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 35.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 35.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.007 203.9
InP (mp-20351) <1 1 1> <0 0 1> 0.015 246.9
Mg (mp-153) <0 0 1> <0 0 1> 0.016 35.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 127.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.028 105.8
KCl (mp-23193) <1 1 0> <1 0 1> 0.030 174.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.034 176.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.037 178.4
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.041 282.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.048 141.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.049 317.5
C (mp-48) <0 0 1> <0 0 1> 0.055 141.1
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.068 348.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.069 141.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.073 51.0
GaN (mp-804) <1 0 1> <1 0 0> 0.073 76.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.078 141.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.080 217.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.080 254.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.085 105.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.088 176.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.089 246.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.094 105.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.098 220.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.101 229.4
BN (mp-984) <1 0 1> <1 0 1> 0.112 304.7
Si (mp-149) <1 1 0> <1 1 1> 0.128 169.5
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.128 169.5
AlN (mp-661) <1 1 1> <1 0 0> 0.130 229.4
CdS (mp-672) <0 0 1> <0 0 1> 0.133 105.8
Mg (mp-153) <1 0 1> <1 0 0> 0.134 76.5
BN (mp-984) <0 0 1> <1 0 0> 0.141 280.4
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.152 217.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.155 282.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.174 176.4
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.179 56.5
GaN (mp-804) <0 0 1> <0 0 1> 0.180 35.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.192 88.3
CdS (mp-672) <1 0 1> <1 1 0> 0.202 353.2
GaN (mp-804) <1 1 0> <0 0 1> 0.206 176.4
Mg (mp-153) <1 1 0> <0 0 1> 0.206 176.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.209 102.0
Cu (mp-30) <1 1 1> <1 0 0> 0.212 229.4
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.213 282.6
Au (mp-81) <1 0 0> <1 0 0> 0.218 229.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.219 217.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.224 105.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.243 105.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
216 80 111 0 0 -0
80 216 111 0 0 -0
111 111 207 0 0 -0
0 0 0 108 -0 0
0 0 0 -0 108 0
-0 -0 -0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6.5 -0.8 -3 0 0 0
-0.8 6.5 -3 0 0 0
-3 -3 8.1 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 14.7
Shear Modulus GV
79 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCa2InGe2 (mp-570850) 0.5298 0.000 4
Yb2LiInGe2 (mp-977355) 0.5022 0.000 4
Sr2LiInGe2 (mp-571617) 0.4939 0.000 4
Yb3In3Ge2Au (mp-981207) 0.3322 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.5461 0.000 4
Co2P (mp-13446) 0.3456 0.024 2
Ni2P (mp-21167) 0.5021 0.003 2
Co2As (mp-18206) 0.6421 0.062 2
BaCl2 (mp-567680) 0.5356 0.030 2
Fe2P (mp-778) 0.3724 0.000 2
NiMoP (mp-7632) 0.1949 0.000 3
Hf3(SiCu2)2 (mp-15987) 0.0639 0.000 3
CaCdGe (mp-16258) 0.2559 0.000 3
Hf3(Cu2Ge)2 (mp-10379) 0.1676 0.000 3
Zr3(Cu2Ge)2 (mp-15985) 0.2020 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: Si Cu_pv Zr_sv
Final Energy/Atom
-6.4056 eV
Corrected Energy
-57.6504 eV
-57.6504 eV = -57.6504 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26260
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium copper silicide (3/4/2)

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)