material

SrAsPd

ID:

mp-9743

DOI:

10.17188/1314447


Tags: Strontium palladium arsenide (1/1/1)

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
-0.972 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
6.12 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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 210.2
Al (mp-134) <1 1 1> <0 0 1> 0.002 113.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 210.2
Au (mp-81) <1 1 1> <0 0 1> 0.009 210.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 210.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.025 113.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.031 211.0
Mg (mp-153) <1 0 1> <1 1 1> 0.037 208.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.038 194.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.038 202.6
LaF3 (mp-905) <1 0 1> <1 0 1> 0.043 211.0
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.043 258.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.046 194.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.049 307.3
Mg (mp-153) <0 0 1> <0 0 1> 0.050 113.2
GaN (mp-804) <1 0 0> <0 0 1> 0.055 339.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.056 350.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.060 350.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.065 307.3
Ni (mp-23) <1 1 0> <1 0 0> 0.069 155.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.071 307.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.072 277.7
GaN (mp-804) <1 0 1> <1 1 1> 0.076 208.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.078 194.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.078 155.9
ZnO (mp-2133) <1 1 0> <1 0 0> 0.085 272.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.090 210.2
LaF3 (mp-905) <1 0 0> <0 0 1> 0.095 161.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.098 272.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.099 210.2
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.099 208.3
Ni (mp-23) <1 1 1> <0 0 1> 0.102 64.7
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.105 337.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.109 274.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.110 258.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.111 64.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.125 194.1
C (mp-48) <1 1 0> <1 0 1> 0.125 168.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.130 258.8
NaCl (mp-22862) <1 1 0> <0 0 1> 0.131 323.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.133 311.9
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.141 135.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.143 210.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.146 64.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.149 323.5
BN (mp-984) <0 0 1> <0 0 1> 0.152 16.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.155 210.2
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.157 226.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.158 116.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.160 258.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 76 30 0 0 0
76 126 30 -0 0 0
30 30 78 -0 0 0
0 -0 -0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
12.8 -7.3 -2.1 0 0 0
-7.3 12.8 -2.1 0 0 0
-2.1 -2.1 14.5 0 0 0
0 0 0 40.6 0 0
0 0 0 0 40.6 0
0 0 0 0 0 40.2
Shear Modulus GV
28 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: As Sr_sv Pd
Final Energy/Atom
-4.8100 eV
Corrected Energy
-28.8602 eV
-28.8602 eV = -28.8602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 404723

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)