material

ZrSi

ID:

mp-11322

DOI:

10.17188/1187738


Tags: Zirconium silicide Zirconium silicide (1/1)

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
-0.933 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
5.57 g/cm3

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

Decomposes To
ZrSi
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.004 160.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.011 157.3
SiC (mp-7631) <0 0 1> <0 1 0> 0.013 157.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.014 150.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.020 128.7
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.020 128.7
BN (mp-984) <0 0 1> <0 1 0> 0.030 114.4
C (mp-66) <1 0 0> <0 1 0> 0.032 114.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.036 114.4
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.037 357.5
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.040 228.8
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.040 228.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.051 120.7
NaCl (mp-22862) <1 0 0> <0 1 0> 0.051 128.7
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.054 114.4
InP (mp-20351) <1 0 0> <0 1 0> 0.054 71.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.062 160.9
SiC (mp-11714) <1 1 1> <1 1 1> 0.066 55.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.070 71.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.079 160.9
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.079 214.5
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.095 159.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.103 128.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.115 120.7
C (mp-66) <1 1 0> <1 1 0> 0.120 160.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.127 213.0
Al (mp-134) <1 1 1> <1 0 0> 0.131 112.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.136 80.4
GaSe (mp-1943) <0 0 1> <0 1 0> 0.141 100.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.142 112.8
BN (mp-984) <1 0 1> <1 0 1> 0.152 159.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.153 266.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.163 357.5
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.169 128.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.174 14.3
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.177 128.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.188 71.5
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.190 314.6
Al (mp-134) <1 0 0> <0 1 0> 0.200 128.7
C (mp-48) <1 0 1> <1 0 1> 0.217 159.7
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.226 257.4
AlN (mp-661) <1 0 0> <0 1 0> 0.236 157.3
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.236 214.5
GaSe (mp-1943) <1 0 1> <0 1 0> 0.241 271.7
GaSe (mp-1943) <1 0 0> <0 1 0> 0.257 200.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.260 214.5
Mg (mp-153) <0 0 1> <0 1 0> 0.274 157.3
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.279 213.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.281 263.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.291 160.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 64 117 0 0 0
64 323 65 0 0 0
117 65 245 0 0 0
0 0 0 76 0 0
0 0 0 0 147 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
6.1 -0.7 -2.8 0 0 0
-0.7 3.3 -0.6 0 0 0
-2.8 -0.6 5.6 0 0 0
0 0 0 13.1 0 0
0 0 0 0 6.8 0
0 0 0 0 0 12.2
Shear Modulus GV
97 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Si Zr_sv
Final Energy/Atom
-7.9205 eV
Corrected Energy
-31.6821 eV
-31.6821 eV = -31.6821 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652617
  • 20284

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)