material

Sb2Pd

ID:

mp-1356

DOI:

10.17188/1189659


Tags: Palladium antimonide (1/2)

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
Unknown
Formation Energy / Atom
-0.348 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
8.22 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 74.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 74.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 74.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 60.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 43.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 304.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 243.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 172.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 344.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 243.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.003 223.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.004 182.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 344.8
Ag (mp-124) <1 0 0> <1 0 0> 0.013 86.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.013 43.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.014 223.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.015 298.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.015 298.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 298.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.015 344.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.019 304.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.020 182.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.043 344.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.045 298.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.048 215.5
C (mp-66) <1 0 0> <1 0 0> 0.048 215.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.052 301.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.061 182.8
Al (mp-134) <1 1 0> <1 1 0> 0.061 182.8
Au (mp-81) <1 0 0> <1 0 0> 0.065 86.2
AlN (mp-661) <1 1 0> <1 1 0> 0.065 243.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.066 301.7
C (mp-66) <1 1 0> <1 0 0> 0.068 344.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.069 344.8
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.079 304.7
BN (mp-984) <1 0 1> <1 1 1> 0.093 223.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.104 182.8
AlN (mp-661) <0 0 1> <1 1 0> 0.105 304.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.108 215.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.110 344.8
Cu (mp-30) <1 1 1> <1 1 1> 0.126 298.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.137 121.9
Cu (mp-30) <1 0 0> <1 0 0> 0.139 172.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.140 60.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.180 215.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.181 215.5
Al (mp-134) <1 0 0> <1 0 0> 0.186 215.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.216 344.8
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.227 182.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.243 223.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 52 52 0 0 0
52 150 52 0 0 0
52 52 150 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
8.1 -2.1 -2.1 0 0 0
-2.1 8.1 -2.1 0 0 0
-2.1 -2.1 8.1 0 0 0
0 0 0 52.2 0 0
0 0 0 0 52.2 0
0 0 0 0 0 52.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Pd Sb
Final Energy/Atom
-4.8223 eV
Corrected Energy
-57.8673 eV
-57.8673 eV = -57.8673 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648773
  • 42751
  • 77109
  • 43102
  • 648765

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)