material

ZrSi2Cu

ID:

mp-19953

DOI:

10.17188/1195137


Tags: Zirconium copper silicide (1/1/2) Copper zirconium silicide (1/1/2)

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
-0.527 eV

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

Energy Above Hull / Atom
0.019 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
5.61 g/cm3

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

Decomposes To
ZrSi2 + Zr3(Cu2Si3)2
Band Gap
0.195 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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.

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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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 123.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.007 109.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.009 123.6
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.010 99.1
CdS (mp-672) <1 0 0> <1 0 0> 0.011 202.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.011 27.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.016 233.4
BN (mp-984) <0 0 1> <1 1 0> 0.021 142.9
Te2W (mp-22693) <0 0 1> <1 1 1> 0.032 198.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.037 27.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.046 142.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.048 47.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.053 303.1
KCl (mp-23193) <1 1 1> <1 1 0> 0.053 142.9
Ni (mp-23) <1 0 0> <0 0 1> 0.054 109.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.056 123.6
Ag (mp-124) <1 0 0> <0 0 1> 0.057 68.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.073 109.1
NaCl (mp-22862) <1 1 1> <1 1 0> 0.075 333.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.080 134.7
C (mp-48) <0 0 1> <0 0 1> 0.086 109.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.089 123.6
MgO (mp-1265) <1 1 1> <1 1 0> 0.103 95.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.106 47.6
Ni (mp-23) <1 1 1> <1 0 1> 0.107 254.6
Al (mp-134) <1 1 0> <0 0 1> 0.114 302.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.129 303.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.130 315.8
Mg (mp-153) <1 1 0> <1 1 0> 0.131 142.9
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.138 47.6
Au (mp-81) <1 0 0> <0 0 1> 0.148 68.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.150 178.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.152 235.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.159 54.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.160 219.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.161 198.3
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.165 145.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.169 302.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.173 109.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.175 123.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.178 178.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.179 95.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.182 190.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.186 333.4
C (mp-48) <1 0 1> <0 0 1> 0.186 260.9
GaN (mp-804) <1 1 1> <0 0 1> 0.189 123.6
BN (mp-984) <1 0 0> <0 0 1> 0.202 233.4
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.206 109.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.218 109.1
Mg (mp-153) <1 0 0> <0 0 1> 0.225 82.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 89 87 0 0 0
89 229 87 0 0 0
87 87 182 0 0 0
0 0 0 109 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.4 -2 0 0 0
-1.4 5.7 -2 0 0 0
-2 -2 7.5 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
91 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Si Cu_pv Zr_sv
Final Energy/Atom
-6.4014 eV
Corrected Energy
-51.2114 eV
-51.2114 eV = -51.2114 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53352
  • 629236

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)