material

SrPd5

ID:

mp-1260

DOI:

10.17188/1189003


Tags: Palladium strontium (5/1)

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
-0.380 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
8.93 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
P6/mmm [191]
Hall
-P 6 2
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]
Al (mp-134) <1 1 0> <1 1 0> 0.002 253.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.003 170.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 253.3
BN (mp-984) <0 0 1> <0 0 1> 0.021 103.3
GaN (mp-804) <1 0 0> <1 0 0> 0.025 268.2
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.027 148.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.028 180.8
TiO2 (mp-390) <1 0 1> <1 1 1> 0.028 198.0
Mg (mp-153) <1 0 0> <1 0 0> 0.030 268.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 180.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.040 180.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.041 316.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.043 284.1
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.044 253.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.051 170.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.054 170.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.054 146.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.056 77.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.057 168.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.065 177.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.066 121.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.070 211.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.087 170.6
AlN (mp-661) <1 1 1> <1 0 0> 0.092 170.6
Si (mp-149) <1 1 0> <1 0 0> 0.114 170.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.114 319.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.121 170.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.128 268.2
Mg (mp-153) <1 0 1> <0 0 1> 0.131 284.1
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.134 142.0
CdS (mp-672) <1 0 1> <1 1 0> 0.137 295.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.138 346.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.139 248.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.140 142.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.150 121.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.154 121.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.155 219.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.155 309.9
C (mp-66) <1 0 0> <1 0 1> 0.155 177.6
AlN (mp-661) <0 0 1> <0 0 1> 0.160 25.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.160 180.8
Cu (mp-30) <1 1 0> <1 1 0> 0.166 168.9
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.173 71.0
Ni (mp-23) <1 1 1> <0 0 1> 0.175 335.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.181 121.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.181 180.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.183 77.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.191 195.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.212 77.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.213 292.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 74 78 -0 0 0
74 156 78 0 0 0
78 78 209 0 0 0
-0 -0 0 50 0 0
0 0 0 0 50 -0
0 0 0 -0 0 41
Compliance Tensor Sij (10-12Pa-1)
9 -3.2 -2.2 0 0 0
-3.2 9 -2.2 0 0 0
-2.2 -2.2 6.4 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 24.4
Shear Modulus GV
48 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Pd
Final Energy/Atom
-4.9714 eV
Corrected Energy
-29.8285 eV
-29.8285 eV = -29.8285 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105707
  • 648964

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)