material

Y(SiPd)2

ID:

mp-4822

DOI:

10.17188/1208425


Tags: Palladium yttrium silicide (2/1/2) Yttrium palladium silicide (1/2/2)

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
NM
Formation Energy / Atom
-0.950 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
6.88 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

Electronic Structure

Topological data for ICSD ID 427113 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 86.6
Ag (mp-124) <1 0 0> <0 0 1> 0.000 17.3
GaTe (mp-542812) <1 0 0> <1 0 1> 0.006 45.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.012 235.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.012 86.6
WS2 (mp-224) <1 1 1> <1 0 1> 0.014 315.0
Au (mp-81) <1 0 0> <0 0 1> 0.016 17.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.017 155.9
AlN (mp-661) <0 0 1> <1 0 1> 0.018 135.0
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.020 225.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.021 155.9
BN (mp-984) <1 1 0> <1 1 0> 0.024 235.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.030 138.5
Cu (mp-30) <1 1 0> <1 1 1> 0.038 183.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.039 155.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.048 363.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.050 121.2
AlN (mp-661) <1 0 0> <1 0 0> 0.055 124.6
Mg (mp-153) <1 0 1> <0 0 1> 0.056 207.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.062 155.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.062 155.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.066 86.6
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.069 315.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.083 332.3
GaN (mp-804) <1 0 1> <0 0 1> 0.086 207.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.089 259.8
Ag (mp-124) <1 1 0> <0 0 1> 0.106 121.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.106 155.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.106 176.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.113 176.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.115 138.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.116 138.5
BN (mp-984) <0 0 1> <1 1 0> 0.117 176.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.124 155.9
C (mp-66) <1 1 1> <1 1 0> 0.124 176.2
Ni (mp-23) <1 1 0> <1 1 0> 0.128 176.2
CdS (mp-672) <0 0 1> <0 0 1> 0.131 121.2
GaN (mp-804) <1 1 1> <0 0 1> 0.138 277.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.139 176.2
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.154 183.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.162 86.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.170 332.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.170 155.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.171 124.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.171 190.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.175 166.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.189 311.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.190 155.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.190 86.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.191 166.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 66 116 0 0 0
66 198 116 0 0 0
116 116 213 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
7.4 -0.1 -4 0 0 0
-0.1 7.4 -4 0 0 0
-4 -4 9 0 0 0
0 0 0 15.8 0 0
0 0 0 0 15.8 0
0 0 0 0 0 24.1
Shear Modulus GV
54 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er(SiPd)2 (mp-3218) 0.0160 0.000 3
Eu(ZnSi)2 (mp-22133) 0.0249 0.000 3
Tm(SiPd)2 (mp-571485) 0.0288 0.000 3
Nd(GeAu)2 (mp-1068797) 0.0132 0.032 3
Dy(SiPd)2 (mp-3301) 0.0274 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.6260 0.000 4
EuGa4 (mp-21884) 0.0254 0.000 2
ThZn4 (mp-536) 0.0551 0.000 2
CaGa4 (mp-1976) 0.1508 0.000 2
SrGa4 (mp-1827) 0.0392 0.000 2
BaIn4 (mp-22687) 0.0474 0.000 2
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: Y_sv Si Pd
Final Energy/Atom
-6.4862 eV
Corrected Energy
-32.4311 eV
-32.4311 eV = -32.4311 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 648889
  • 601236
  • 427113
Submitted by
User remarks:
  • Palladium yttrium silicide (2/1/2)

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)