material

YSiNi

ID:

mp-20557

DOI:

10.17188/1195706


Tags: High pressure experimental phase Yttrium nickel silicide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.817 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
5.66 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

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%)

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]
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.005 269.0
GaSe (mp-1943) <0 0 1> <0 1 0> 0.006 239.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.007 198.3
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.008 59.8
GaTe (mp-542812) <1 0 0> <0 1 0> 0.010 89.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.026 231.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.028 290.0
Ag (mp-124) <1 0 0> <0 0 1> 0.029 86.1
Mg (mp-153) <0 0 1> <0 1 0> 0.034 209.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.037 231.6
AlN (mp-661) <0 0 1> <0 1 0> 0.048 59.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.048 179.4
YVO4 (mp-19133) <1 0 1> <0 1 0> 0.048 209.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.059 231.6
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.063 328.8
LiF (mp-1138) <1 1 1> <0 1 1> 0.068 290.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.069 231.6
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.070 298.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.073 231.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.075 209.3
Bi2Se3 (mp-541837) <1 0 0> <0 1 1> 0.083 124.3
Au (mp-81) <1 0 0> <0 0 1> 0.085 86.1
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.086 179.4
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.086 331.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.090 231.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.091 231.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.092 209.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.093 231.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.093 209.3
GaN (mp-804) <0 0 1> <0 1 0> 0.097 239.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.101 173.7
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.101 165.7
Cu (mp-30) <1 1 0> <1 0 0> 0.103 148.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.133 247.9
CdS (mp-672) <1 1 0> <1 0 0> 0.136 49.6
LaF3 (mp-905) <0 0 1> <0 1 0> 0.150 89.7
GaTe (mp-542812) <0 0 1> <0 1 0> 0.150 149.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.153 269.0
TiO2 (mp-390) <1 1 1> <1 1 1> 0.154 323.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.158 173.7
CdS (mp-672) <1 0 0> <0 0 1> 0.160 28.7
BN (mp-984) <1 1 1> <0 0 1> 0.165 200.8
Ge (mp-32) <1 1 0> <1 1 0> 0.165 231.6
CdS (mp-672) <1 0 1> <1 1 1> 0.165 64.6
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.167 171.8
InP (mp-20351) <1 1 0> <0 1 1> 0.168 248.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.177 179.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.179 179.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.197 344.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.198 286.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 74 58 0 0 0
74 158 97 0 0 0
58 97 220 0 0 0
0 0 0 85 0 0
0 0 0 0 59 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
6.8 -2.8 -0.5 0 0 0
-2.8 9.8 -3.6 0 0 0
-0.5 -3.6 6.3 0 0 0
0 0 0 11.7 0 0
0 0 0 0 17 0
0 0 0 0 0 15.3
Shear Modulus GV
64 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNaZnO2 (mp-557183) 0.7426 0.000 4
EuGa2 (mp-22317) 0.4229 0.000 2
BaIn2 (mp-22141) 0.4351 0.000 2
SrAg2 (mp-30356) 0.3996 0.000 2
YbCu2 (mp-567538) 0.3661 0.000 2
SrZn2 (mp-569426) 0.4133 0.000 2
LuNiGe (mp-19922) 0.2247 0.000 3
TbSiPt (mp-7124) 0.2662 0.000 3
DySiPt (mp-20571) 0.2841 0.000 3
TmNiGe (mp-21157) 0.2470 0.000 3
ErNiGe (mp-20676) 0.2205 0.000 3
Rb (mp-640416) 0.7334 0.032 1
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 Ni_pv Y_sv
Final Energy/Atom
-6.7064 eV
Corrected Energy
-80.4766 eV
-80.4766 eV = -80.4766 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79598
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium nickel silicide (1/1/1)

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)