material

NbSiPd

ID:

mp-22722

DOI:

10.17188/1198926


Tags: Niobium palladium 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
NM
Formation Energy / Atom
-0.663 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
8.19 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

Electronic Structure

Topological data for ICSD ID 416177 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Al (mp-134) <1 1 1> <0 1 1> 0.006 112.9
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.014 112.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.044 217.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.045 48.6
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.047 56.3
C (mp-48) <0 0 1> <0 0 1> 0.052 73.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 172.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.054 172.4
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.056 369.8
InP (mp-20351) <1 0 0> <0 1 0> 0.057 142.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.058 256.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.063 307.2
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.064 150.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.073 194.3
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.074 256.0
AlN (mp-661) <0 0 1> <0 0 1> 0.078 221.6
TiO2 (mp-390) <1 0 1> <0 0 1> 0.090 197.0
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.093 142.2
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.107 225.2
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.109 256.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.110 112.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.126 307.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.137 246.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.154 172.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.157 123.1
AlN (mp-661) <1 0 0> <0 1 1> 0.163 188.1
Mg (mp-153) <1 0 0> <1 1 0> 0.166 168.9
Ni (mp-23) <1 1 1> <0 0 1> 0.166 147.7
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.172 307.2
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.177 108.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.185 194.3
ZnO (mp-2133) <1 1 1> <0 1 0> 0.190 256.0
Mg (mp-153) <1 1 1> <0 0 1> 0.196 270.9
C (mp-66) <1 0 0> <0 1 0> 0.197 113.8
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.198 256.0
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.200 256.0
GaN (mp-804) <1 0 0> <1 1 0> 0.223 168.9
LaF3 (mp-905) <1 1 0> <1 1 0> 0.237 281.5
NaCl (mp-22862) <1 0 0> <0 1 0> 0.241 256.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.251 172.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.251 225.2
GaTe (mp-542812) <0 0 1> <1 1 1> 0.260 307.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.261 270.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.261 97.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.277 142.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.282 312.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.284 147.7
Ni (mp-23) <1 0 0> <1 1 0> 0.288 112.6
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.288 112.9
BN (mp-984) <0 0 1> <0 1 0> 0.289 113.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 119 167 0 0 0
119 312 164 0 0 0
167 164 261 0 0 0
0 0 0 93 0 0
0 0 0 0 114 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
5.8 -0.4 -3.5 0 0 0
-0.4 4.8 -2.8 0 0 0
-3.5 -2.8 7.8 0 0 0
0 0 0 10.8 0 0
0 0 0 0 8.7 0
0 0 0 0 0 11.7
Shear Modulus GV
85 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbSiPt (mp-10469) 0.1250 0.000 3
NbSiRh (mp-10470) 0.1971 0.000 3
VSiNi (mp-1095532) 0.1214 0.000 3
MnCoP (mp-20249) 0.1537 0.000 3
Na2LiGaAs2 (mp-9722) 0.4316 0.000 4
Na2LiAlP2 (mp-9719) 0.4871 0.000 4
K2LiInAs2 (mp-505431) 0.3906 0.000 4
K3Na2SnBi3 (mp-568329) 0.4822 0.000 4
K2NaInSb2 (mp-505767) 0.5196 0.000 4
US2 (mp-639) 0.4539 0.003 2
ThSe2 (mp-7951) 0.4409 0.000 2
YbH2 (mp-864603) 0.4769 0.000 2
CaH2 (mp-23713) 0.4732 0.000 2
SrH2 (mp-23714) 0.4747 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: Nb_pv Si Pd
Final Energy/Atom
-7.5890 eV
Corrected Energy
-90.7846 eV
Uncorrected energy = -91.0686 eV Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV Corrected energy = -90.7846 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416177
Submitted by
User remarks:
  • Niobium palladium silicide

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)