material

Zr(SiNi)2

ID:

mp-7707

DOI:

10.17188/1300027


Tags: Zirconium dinickel silicide

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
-0.821 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
6.37 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/mmm [139]
Hall
-I 4 2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 0 0> <0 0 1> 0.005 70.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.011 354.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.011 226.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.011 113.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.019 127.4
Ni (mp-23) <1 1 1> <1 0 0> 0.020 257.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.023 127.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.028 212.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.044 354.0
CdS (mp-672) <1 0 1> <0 0 1> 0.045 325.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.046 127.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.058 127.4
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.063 157.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.078 196.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.105 113.3
Ni (mp-23) <1 1 0> <1 0 1> 0.107 157.4
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.110 215.3
GaN (mp-804) <1 0 1> <0 0 1> 0.116 212.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.118 36.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.121 226.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.122 51.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.124 51.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.130 53.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.132 56.6
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.134 311.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.134 39.4
GaN (mp-804) <1 1 0> <1 0 1> 0.162 118.1
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.169 207.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.172 325.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.173 354.0
BN (mp-984) <0 0 1> <0 0 1> 0.180 113.3
C (mp-66) <1 0 0> <0 0 1> 0.181 113.3
Te2W (mp-22693) <0 0 1> <1 0 1> 0.186 196.8
AlN (mp-661) <1 0 0> <0 0 1> 0.198 155.7
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.220 161.5
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.221 107.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.221 254.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.222 127.4
Au (mp-81) <1 0 0> <0 0 1> 0.222 70.8
Al (mp-134) <1 1 0> <1 1 0> 0.226 207.7
AlN (mp-661) <1 0 1> <1 0 1> 0.226 196.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.236 207.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.243 127.4
Mg (mp-153) <1 0 0> <0 0 1> 0.249 85.0
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.252 207.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.253 254.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.256 70.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.258 157.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.262 314.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.282 141.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 101 137 -0 0 0
101 260 137 -0 0 0
137 137 274 0 0 -0
-0 -0 0 94 -0 0
0 0 0 -0 94 -0
0 0 -0 0 -0 88
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.9 -2.2 0 0 0
-0.9 5.4 -2.2 0 0 0
-2.2 -2.2 5.9 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 11.4
Shear Modulus GV
83 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv Zr_sv
Final Energy/Atom
-7.0120 eV
Corrected Energy
-35.0601 eV
-35.0601 eV = -35.0601 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20317

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)