material

SbPd

ID:

mp-1769

DOI:

10.17188/1192632


Tags: Palladium antimony Sudburyite Palladium antimonide (1/1) Palladium antimony (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
Unknown
Formation Energy / Atom
-0.447 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
8.97 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.002 223.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 193.3
BN (mp-984) <0 0 1> <0 0 1> 0.004 104.1
AlN (mp-661) <0 0 1> <0 0 1> 0.005 59.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.007 282.5
SiC (mp-11714) <1 0 0> <1 0 1> 0.018 250.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.019 223.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.031 223.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.032 259.0
Cu (mp-30) <1 0 0> <0 0 1> 0.035 104.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.035 297.4
Al2O3 (mp-1143) <1 1 1> <1 0 1> 0.043 111.4
ZnO (mp-2133) <1 0 1> <1 1 1> 0.045 217.0
Ni (mp-23) <1 1 1> <0 0 1> 0.047 193.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.053 223.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.057 59.5
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.058 217.0
NaCl (mp-22862) <1 0 0> <1 1 0> 0.058 163.1
GaTe (mp-542812) <1 0 0> <1 0 1> 0.059 222.8
Si (mp-149) <1 1 0> <0 0 1> 0.064 297.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.067 297.4
GaTe (mp-542812) <1 0 1> <0 0 1> 0.068 297.4
Cu (mp-30) <1 1 0> <0 0 1> 0.069 74.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.086 223.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.090 329.6
CdS (mp-672) <1 1 0> <0 0 1> 0.105 148.7
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.109 303.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.114 104.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.116 312.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.119 164.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.120 297.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.122 163.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.124 326.2
PbS (mp-21276) <1 1 0> <1 1 1> 0.132 303.8
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.136 70.6
CdS (mp-672) <1 0 1> <0 0 1> 0.137 163.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.144 117.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.148 94.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.149 306.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.164 259.0
BN (mp-984) <1 0 0> <0 0 1> 0.166 193.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.168 188.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.169 94.2
InP (mp-20351) <1 1 0> <1 1 1> 0.173 303.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.174 217.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.174 163.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.180 259.0
C (mp-48) <0 0 1> <0 0 1> 0.184 133.8
SiC (mp-7631) <1 0 1> <1 1 0> 0.188 285.5
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.193 334.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 102 74 0 0 0
102 139 74 0 0 0
74 74 160 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
16.5 -10.7 -2.7 0 0 0
-10.7 16.5 -2.7 0 0 0
-2.7 -2.7 8.7 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 54.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Pd Sb
Final Energy/Atom
-5.0960 eV
Corrected Energy
-20.3839 eV
-20.3839 eV = -20.3839 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648770
  • 648779
  • 42597
  • 42598

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)