material

Zr2Si

ID:

mp-1278

DOI:

10.17188/1189187


Tags: Zirconium silicide (2/1)

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
-0.779 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
5.97 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/mcm [140]
Hall
-I 4 2c
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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 43.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.003 43.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.010 43.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.011 176.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.035 247.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.043 351.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.048 247.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.052 307.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.052 307.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.071 318.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.079 351.4
Au (mp-81) <1 0 0> <0 0 1> 0.084 87.8
InP (mp-20351) <1 0 0> <0 0 1> 0.089 175.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.099 176.7
C (mp-66) <1 0 0> <0 0 1> 0.107 219.6
SiC (mp-8062) <1 1 1> <1 1 0> 0.110 99.9
C (mp-48) <0 0 1> <1 1 0> 0.112 99.9
TePb (mp-19717) <1 1 1> <1 1 0> 0.115 149.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.115 351.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.116 351.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.117 50.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.121 50.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.123 169.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.135 35.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.139 307.4
Ag (mp-124) <1 1 0> <1 0 0> 0.144 318.0
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.148 249.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.150 199.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.152 219.6
Ni (mp-23) <1 1 1> <1 0 1> 0.153 169.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.156 249.8
Cu (mp-30) <1 1 0> <0 0 1> 0.174 351.4
Au (mp-81) <1 1 0> <1 0 0> 0.177 318.0
BN (mp-984) <1 0 1> <1 0 0> 0.183 318.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.185 219.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.185 247.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.195 43.9
Ag (mp-124) <1 0 0> <0 0 1> 0.197 87.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.216 149.9
Ni (mp-23) <1 0 0> <1 1 1> 0.232 199.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.237 99.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.276 175.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.280 281.8
Mg (mp-153) <1 1 1> <1 0 1> 0.284 338.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.291 133.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.292 70.7
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.293 149.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.302 282.7
MgO (mp-1265) <1 1 1> <1 0 1> 0.303 281.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.303 353.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 75 75 0 0 0
75 224 76 0 0 0
75 76 224 0 0 0
0 0 0 78 0 0
0 0 0 0 105 0
0 0 0 0 0 105
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.3 -1.3 0 0 0
-1.3 5.4 -1.4 0 0 0
-1.3 -1.4 5.4 0 0 0
0 0 0 12.8 0 0
0 0 0 0 9.5 0
0 0 0 0 0 9.5
Shear Modulus GV
88 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Si Zr_sv
Final Energy/Atom
-8.2863 eV
Corrected Energy
-49.7177 eV
-49.7177 eV = -49.7177 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42522
  • 24717
  • 652615

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)