material

SbPd2
ID:

mp-542106
DOI:

10.17188/1266394

Tags: Palladium antimonide (2/1)

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
NM
Formation Energy / Atom
-0.446 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.008 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
10.27 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sb2Pd5 + SbPd
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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 77889 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.013 139.3
TiO2 (mp-390) <1 0 1> <0 1 1> 0.017 198.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.019 184.5
ZnO (mp-2133) <1 1 1> <0 1 0> 0.030 316.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.050 219.3
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.066 194.9
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.067 121.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.070 219.3
Te2W (mp-22693) <0 0 1> <0 1 1> 0.073 66.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.075 73.1
GaP (mp-2490) <1 0 0> <0 1 0> 0.084 121.8
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.087 121.8
PbSe (mp-2201) <1 0 0> <0 1 0> 0.092 194.9
BN (mp-984) <0 0 1> <0 0 1> 0.101 246.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.111 184.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.111 121.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.121 194.9
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.135 121.8
C (mp-48) <1 0 1> <0 1 0> 0.143 316.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.147 268.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.151 341.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.151 316.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.152 316.8
CdSe (mp-2691) <1 0 0> <0 1 0> 0.152 194.9
Ni (mp-23) <1 0 0> <0 1 0> 0.153 24.4
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.161 341.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.165 268.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.175 268.0
Ni (mp-23) <1 1 0> <0 1 0> 0.179 121.8
GaN (mp-804) <1 0 0> <0 1 0> 0.181 365.5
C (mp-66) <1 0 0> <1 1 0> 0.184 127.3
InP (mp-20351) <1 1 0> <0 1 1> 0.186 198.5
Al (mp-134) <1 1 0> <0 1 0> 0.186 341.1
AlN (mp-661) <0 0 1> <0 1 1> 0.188 264.6
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.189 330.8
Au (mp-81) <1 1 0> <0 1 1> 0.192 198.5
C (mp-48) <0 0 1> <0 1 0> 0.193 170.6
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.201 194.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.202 243.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.216 307.6
CsI (mp-614603) <1 1 0> <0 1 1> 0.219 264.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.232 341.1
CsI (mp-614603) <1 0 0> <0 1 0> 0.233 121.8
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.237 264.6
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.241 139.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.245 184.5
C (mp-48) <1 0 0> <0 1 0> 0.259 268.0
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.260 121.8
PbSe (mp-2201) <1 1 0> <0 1 1> 0.272 330.8
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.277 139.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
208 105 108 0 0 0
105 197 108 0 0 0
108 108 131 0 0 0
0 0 0 44 0 0
0 0 0 0 46 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
8.6 -1.3 -6 0 0 0
-1.3 9.4 -6.7 0 0 0
-6 -6.7 18 0 0 0
0 0 0 22.5 0 0
0 0 0 0 21.6 0
0 0 0 0 0 24.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ce5(In2Pt)2 (mp-670677) 0.7378 0.000 3
TiFeSi (mp-8648) 0.7334 0.000 3
Ba6Pr3I19 (mp-570423) 0.6893 0.000 3
TiSiRu (mp-11560) 0.7074 0.000 3
Ti20(Sb3Se)3 (mp-530251) 0.7050 0.009 3
AsPd2 (mp-8073) 0.2745 0.000 2
GaAu2 (mp-30380) 0.2787 0.018 2
AlAu2 (mp-30550) 0.5833 0.004 2
Mg9Si5 (mp-1074026) 0.6154 0.249 2
Mg4Si3 (mp-1074288) 0.6305 0.136 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: Sb Pd
Final Energy/Atom
-5.2732 eV
Corrected Energy
-63.2790 eV
-63.2790 eV = -63.2790 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 77889
Submitted by
User remarks:
  • Palladium antimonide (2/1)

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)