material

ScSnPd2

ID:

mp-4897

DOI:

10.17188/1208473


Tags: Palladium scandium tin (2/1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.884 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
8.72 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105675 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point 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 0> <1 1 0> 0.000 184.6
Au (mp-81) <1 0 0> <1 0 0> 0.000 87.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 348.0
C (mp-66) <1 0 0> <1 0 0> 0.001 217.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 348.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 348.0
C (mp-48) <0 0 1> <1 1 1> 0.007 226.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 217.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 184.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.017 61.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.019 43.5
Ag (mp-124) <1 0 0> <1 0 0> 0.020 87.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.023 123.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.026 217.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.027 304.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.027 217.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.039 184.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.041 226.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.046 174.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.046 304.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.047 246.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.047 304.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.050 246.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.053 307.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.057 43.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.062 61.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.064 75.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.068 75.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.068 348.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.074 43.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.076 75.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.077 75.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.080 61.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.083 75.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.084 348.0
BN (mp-984) <0 0 1> <1 1 0> 0.088 246.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.089 184.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.091 226.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.094 43.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.099 174.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.101 348.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.102 61.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.105 75.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.106 184.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.106 184.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.120 307.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.121 304.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.121 43.5
AlN (mp-661) <1 1 0> <1 1 0> 0.128 246.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.137 261.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 116 116 0 0 0
116 141 116 0 0 0
116 116 141 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
27.6 -12.5 -12.5 0 0 0
-12.5 27.6 -12.5 0 0 0
-12.5 -12.5 27.6 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.2
Shear Modulus GV
40 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
3.45
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2InRh (mp-31442) 0.0000 0.000 3
VNi2Sn (mp-20864) 0.0000 0.115 3
ZrCuHg2 (mp-30583) 0.0000 0.156 3
Li2GaPt (mp-3726) 0.0000 0.000 3
TaAlNi2 (mp-5921) 0.0000 0.014 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.065 2
Ni3Sb (mp-10260) 0.0000 0.044 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.022 1
He (mp-23158) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.546 1
Tb (mp-11446) 0.0000 0.148 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: Sc_sv Sn_d Pd
Final Energy/Atom
-6.0533 eV
Corrected Energy
-24.2133 eV
Uncorrected energy = -24.2133 eV Corrected energy = -24.2133 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105675
  • 601324
  • 105676
Submitted by
User remarks:
  • Palladium scandium tin (2/1/1)

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)